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

C13H14N6S2 — CID 2115901

IUPAC4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(CSc3n[nH]c(N)n3)cs2)cc1
InChIInChI=1S/C13H14N6S2/c1-8-2-4-9(5-3-8)15-12-16-10(6-20-12)7-21-13-17-11(14)18-19-13/h2-6H,7H2,1H3,(H,15,16)(H3,14,17,18,19)
InChIKeyLODUDKHMIVGYQM-UHFFFAOYSA-N
MW318.43 g/mol
LogP3.19
Rot. Bonds5

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

4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 2115901) has the molecular formula C13H14N6S2 and a molecular weight of 318.43 g/mol. Its IUPAC name is 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
PubChem CID2115901
Molecular FormulaC13H14N6S2
Molecular Weight318.43 g/mol
Exact Mass318.07
IUPAC Name4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(CSc3n[nH]c(N)n3)cs2)cc1
InChIInChI=1S/C13H14N6S2/c1-8-2-4-9(5-3-8)15-12-16-10(6-20-12)7-21-13-17-11(14)18-19-13/h2-6H,7H2,1H3,(H,15,16)(H3,14,17,18,19)
InChIKeyLODUDKHMIVGYQM-UHFFFAOYSA-N
XLogP3.19
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-Phenyl-4-[(4h-1,2,4-Triazol-3-Ylsulfanyl)methyl]-1,3-Thiazol-2-Amine
CID 2366268
N-(4-chlorophenyl)-5-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 9840776
5-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-N-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 9905053
5-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757244
N-(4-methylphenyl)-5-[(thiophen-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 16757344
(4-Methyl-thiazol-2-yl)-p-tolyl-amine
CID 786458
N-(4-ethylphenyl)-4-methyl-1,3-thiazol-2-amine
CID 89033252
4'-methyl-N~2~-(3-methylphenyl)-4,5'-bi-1,3-thiazole-2,2'-diamine dihydrobromide
CID 3157524
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 868422
N-(4-methylphenyl)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 2125861
N-(2-methylphenyl)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 2471690
N-(2,3-Dimethylphenyl)-5-(((2-methylthiazol-4-yl)methyl)thio)-1,3,4-thiadiazol-2-amine
CID 2583797

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine (CID 2115901) is 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine is Cc1ccc(Nc2nc(CSc3n[nH]c(N)n3)cs2)cc1.
What is the InChIKey of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is LODUDKHMIVGYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6S2/c1-8-2-4-9(5-3-8)15-12-16-10(6-20-12)7-21-13-17-11(14)18-19-13/h2-6H,7H2,1H3,(H,15,16)(H3,14,17,18,19).
What are the key properties of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 318.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 2115901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).