N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylquinazolin-4-amine;2-phenyl-N-(1H-1,2,4-triazol-5-yl)quinazolin-4-amine

C51H39F3N18S — CID 158140506

IUPACN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylquinazolin-4-amine;2-phenyl-N-(1H-1,2,4-triazol-5-yl)quinazolin-4-amine
SMILESCSc1n[nH]c(Nc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)n1.Cc1nc(Nc2nc(-c3ccccc3)nc3ccccc23)n[nH]1.c1ccc(-c2nc(Nc3ncn[nH]3)c3ccccc3n2)cc1
InChIInChI=1S/C18H13F3N6S.C17H14N6.C16H12N6/c1-28-17-25-16(26-27-17)24-15-11-7-3-5-9-13(11)22-14(23-15)10-6-2-4-8-12(10)18(19,20)21;1-11-18-17(23-22-11)21-16-13-9-5-6-10-14(13)19-15(20-16)12-7-3-2-4-8-12;1-2-6-11(7-3-1)14-19-13-9-5-4-8-12(13)15(20-14)21-16-17-10-18-22-16/h2-9H,1H3,(H2,22,23,24,25,26,27);2-10H,1H3,(H2,18,19,20,21,22,23);1-10H,(H2,17,18,19,20,21,22)
InChIKeyFTWLQVVJWKWUHW-UHFFFAOYSA-N
MW993.06 g/mol
LogP11.52
Rot. Bonds10

About N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylquinazolin-4-amine;2-phenyl-N-(1H-1,2,4-triazol-5-yl)quinazolin-4-amine

N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylquinazolin-4-amine;2-phenyl-N-(1H-1,2,4-triazol-5-yl)quinazolin-4-amine (PubChem CID 158140506) has the molecular formula C51H39F3N18S and a molecular weight of 993.06 g/mol. Its IUPAC name is N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylquinazolin-4-amine;2-phenyl-N-(1H-1,2,4-triazol-5-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylquinazolin-4-amine;2-phenyl-N-(1H-1,2,4-triazol-5-yl)quinazolin-4-amine
PubChem CID158140506
Molecular FormulaC51H39F3N18S
Molecular Weight993.06 g/mol
Exact Mass992.33
IUPAC NameN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylquinazolin-4-amine;2-phenyl-N-(1H-1,2,4-triazol-5-yl)quinazolin-4-amine
SMILESCSc1n[nH]c(Nc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)n1.Cc1nc(Nc2nc(-c3ccccc3)nc3ccccc23)n[nH]1.c1ccc(-c2nc(Nc3ncn[nH]3)c3ccccc3n2)cc1
InChIInChI=1S/C18H13F3N6S.C17H14N6.C16H12N6/c1-28-17-25-16(26-27-17)24-15-11-7-3-5-9-13(11)22-14(23-15)10-6-2-4-8-12(10)18(19,20)21;1-11-18-17(23-22-11)21-16-13-9-5-6-10-14(13)19-15(20-16)12-7-3-2-4-8-12;1-2-6-11(7-3-1)14-19-13-9-5-4-8-12(13)15(20-14)21-16-17-10-18-22-16/h2-9H,1H3,(H2,22,23,24,25,26,27);2-10H,1H3,(H2,18,19,20,21,22,23);1-10H,(H2,17,18,19,20,21,22)
InChIKeyFTWLQVVJWKWUHW-UHFFFAOYSA-N
XLogP11.52
TPSA238.14 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500993.06
LogP ≤ 511.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylquinazolin-4-amine;2-phenyl-N-(1H-1,2,4-triazol-5-yl)quinazolin-4-amine with MolForge

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Related Compounds

2-ethylsulfanyl-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-amine
CID 20626346
N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 21939234
N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-[2-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-amine
CID 69590389
N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;N-(5-phenyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;N-(1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 158778025
bis(N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide);tetrakis(N-amino-N'-quinazolin-4-ylethanimidamide);4-N-(1H-indazol-3-yl)-2-N-phenylquinazoline-2,4-diamine;4-N-(1H-indazol-3-yl)-2-N-[3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine
CID 159649391
7-benzyl-N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;N-[6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine;N-[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
CID 160085029
bis(N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide);tetrakis(N-amino-N'-quinazolin-4-ylethanimidamide);4-N-(1H-indazol-3-yl)-2-N-phenylquinazoline-2,4-diamine;4-N-(1H-indazol-3-yl)-2-N-[4-(trifluoromethyl)phenyl]quinazoline-2,4-diamine
CID 160098292
bis(N-amino-N'-(2-anilinoquinazolin-4-yl)ethanimidamide);tetrakis(N-amino-N'-quinazolin-4-ylethanimidamide);4-N-(1H-indazol-3-yl)-2-N-phenylquinazoline-2,4-diamine;4-N-(1H-indazol-3-yl)-2-N-[2-(trifluoromethyl)phenyl]quinazoline-2,4-diamine
CID 161205185
2-N-(4-methyl-3-phenylphenyl)-4-N-(1H-pyrazol-5-yl)quinazoline-2,4-diamine;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;2-N-phenyl-4-N-(1H-pyrazol-5-yl)quinazoline-2,4-diamine;N-(1H-pyrazol-5-yl)quinazolin-4-amine
CID 90706558
2-N-(4-ethyl-3-methylphenyl)-4-N-(1H-pyrazol-5-yl)quinazoline-2,4-diamine;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;2-N-phenyl-4-N-(1H-pyrazol-5-yl)quinazoline-2,4-diamine;N-(1H-pyrazol-5-yl)quinazolin-4-amine
CID 90720628
ethane;2-N-ethyl-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine)
CID 90781460
N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;2-N-phenyl-4-N-(1H-pyrazol-5-yl)quinazoline-2,4-diamine;N-(1H-pyrazol-5-yl)quinazolin-4-amine
CID 90827816

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylquinazolin-4-amine;2-phenyl-N-(1H-1,2,4-triazol-5-yl)quinazolin-4-amine?
The IUPAC name of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylquinazolin-4-amine;2-phenyl-N-(1H-1,2,4-triazol-5-yl)quinazolin-4-amine (CID 158140506) is N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylquinazolin-4-amine;2-phenyl-N-(1H-1,2,4-triazol-5-yl)quinazolin-4-amine.
What is the SMILES notation for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylquinazolin-4-amine;2-phenyl-N-(1H-1,2,4-triazol-5-yl)quinazolin-4-amine?
The canonical SMILES for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylquinazolin-4-amine;2-phenyl-N-(1H-1,2,4-triazol-5-yl)quinazolin-4-amine is CSc1n[nH]c(Nc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)n1.Cc1nc(Nc2nc(-c3ccccc3)nc3ccccc23)n[nH]1.c1ccc(-c2nc(Nc3ncn[nH]3)c3ccccc3n2)cc1.
What is the InChIKey of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylquinazolin-4-amine;2-phenyl-N-(1H-1,2,4-triazol-5-yl)quinazolin-4-amine?
The InChIKey is FTWLQVVJWKWUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6S.C17H14N6.C16H12N6/c1-28-17-25-16(26-27-17)24-15-11-7-3-5-9-13(11)22-14(23-15)10-6-2-4-8-12(10)18(19,20)21;1-11-18-17(23-22-11)21-16-13-9-5-6-10-14(13)19-15(20-16)12-7-3-2-4-8-12;1-2-6-11(7-3-1)14-19-13-9-5-4-8-12(13)15(20-14)21-16-17-10-18-22-16/h2-9H,1H3,(H2,22,23,24,25,26,27);2-10H,1H3,(H2,18,19,20,21,22,23);1-10H,(H2,17,18,19,20,21,22).
What are the key properties of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylquinazolin-4-amine;2-phenyl-N-(1H-1,2,4-triazol-5-yl)quinazolin-4-amine?
N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylquinazolin-4-amine;2-phenyl-N-(1H-1,2,4-triazol-5-yl)quinazolin-4-amine has a molecular weight of 993.06 g/mol, XLogP of 11.52, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-phenylquinazolin-4-amine;2-phenyl-N-(1H-1,2,4-triazol-5-yl)quinazolin-4-amine is sourced from PubChem (CID 158140506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).