N-(4-methylphenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine

C20H19N5S2 — CID 2086058

IUPACN-(4-methylphenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(CSc3nnc(-c4ccccc4)n3C)cs2)cc1
InChIInChI=1S/C20H19N5S2/c1-14-8-10-16(11-9-14)21-19-22-17(12-26-19)13-27-20-24-23-18(25(20)2)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,21,22)
InChIKeyBFUNAACPLXFELQ-UHFFFAOYSA-N
MW393.54 g/mol
LogP5.28
Rot. Bonds6

About N-(4-methylphenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine

N-(4-methylphenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine (PubChem CID 2086058) has the molecular formula C20H19N5S2 and a molecular weight of 393.54 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
PubChem CID2086058
Molecular FormulaC20H19N5S2
Molecular Weight393.54 g/mol
Exact Mass393.11
IUPAC NameN-(4-methylphenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(CSc3nnc(-c4ccccc4)n3C)cs2)cc1
InChIInChI=1S/C20H19N5S2/c1-14-8-10-16(11-9-14)21-19-22-17(12-26-19)13-27-20-24-23-18(25(20)2)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,21,22)
InChIKeyBFUNAACPLXFELQ-UHFFFAOYSA-N
XLogP5.28
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-methylphenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine with MolForge

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Related Compounds

Talarozole
CID 9799888
(3-(4,5-Dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide)
CID 64965
Methylthiazoletetrazolium
CID 64966
(R)-Talarozole
CID 44421596
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 2115901
1-(3-methylphenyl)-5-{[(2-phenyl-1,3-thiazol-4-yl)methyl]sulfanyl}-1H-1,2,3,4-tetrazole
CID 2088982
N-(4-methylphenyl)-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine
CID 2408495
4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 2573156
4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-5-(2-propynylsulfanyl)-4H-1,2,4-triazole
CID 4268460
N-[4-[2-(dimethylamino)-1-(1,2,4-triazol-1-yl)propyl]phenyl]-1,3-benzothiazol-2-amine
CID 9821132
4-[2-(4-Benzyl-phenylamino)-thiazol-4-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537046
5-Methylsulfanyl-4-[2-(4-phenylazo-phenylamino)-thiazol-4-yl]-thiophene-2-carboxamidine
CID 18537399

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine?
The IUPAC name of N-(4-methylphenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine (CID 2086058) is N-(4-methylphenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-(4-methylphenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-(4-methylphenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine is Cc1ccc(Nc2nc(CSc3nnc(-c4ccccc4)n3C)cs2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine?
The InChIKey is BFUNAACPLXFELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5S2/c1-14-8-10-16(11-9-14)21-19-22-17(12-26-19)13-27-20-24-23-18(25(20)2)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,21,22).
What are the key properties of N-(4-methylphenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine?
N-(4-methylphenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine has a molecular weight of 393.54 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 2086058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).