3-(4-methoxyphenyl)-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-4-amine

C19H22N4OS — CID 60529486

IUPAC3-(4-methoxyphenyl)-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SC(C)CCc3ccccc3)n2N)cc1
InChIInChI=1S/C19H22N4OS/c1-14(8-9-15-6-4-3-5-7-15)25-19-22-21-18(23(19)20)16-10-12-17(24-2)13-11-16/h3-7,10-14H,8-9,20H2,1-2H3
InChIKeyJACNANUNRMBWJZ-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.78
Rot. Bonds7

About 3-(4-methoxyphenyl)-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-4-amine

3-(4-methoxyphenyl)-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-4-amine (PubChem CID 60529486) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-4-amine
PubChem CID60529486
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name3-(4-methoxyphenyl)-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SC(C)CCc3ccccc3)n2N)cc1
InChIInChI=1S/C19H22N4OS/c1-14(8-9-15-6-4-3-5-7-15)25-19-22-21-18(23(19)20)16-10-12-17(24-2)13-11-16/h3-7,10-14H,8-9,20H2,1-2H3
InChIKeyJACNANUNRMBWJZ-UHFFFAOYSA-N
XLogP3.78
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 2662526
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7879523
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-ethylpropanamide
CID 42973650
3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 139224320
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 46619643
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7907279
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 18292665
methyl (2S)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7634291
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 42902503
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 7907267
3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7987438
3-[(2-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 7879620

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-methoxyphenyl)-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-4-amine (CID 60529486) is 3-(4-methoxyphenyl)-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-methoxyphenyl)-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-4-amine is COc1ccc(-c2nnc(SC(C)CCc3ccccc3)n2N)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-4-amine?
The InChIKey is JACNANUNRMBWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-14(8-9-15-6-4-3-5-7-15)25-19-22-21-18(23(19)20)16-10-12-17(24-2)13-11-16/h3-7,10-14H,8-9,20H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-4-amine?
3-(4-methoxyphenyl)-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-4-amine has a molecular weight of 354.48 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 60529486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).