3-(3,5-dimethylpyrazol-1-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-amine

C21H22N6S — CID 55637807

IUPAC3-(3,5-dimethylpyrazol-1-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-amine
SMILESCc1cc(C)n(-c2nnc(SC(c3ccccc3)c3ccccc3C)n2N)n1
InChIInChI=1S/C21H22N6S/c1-14-9-7-8-12-18(14)19(17-10-5-4-6-11-17)28-21-24-23-20(26(21)22)27-16(3)13-15(2)25-27/h4-13,19H,22H2,1-3H3
InChIKeyIWAIWJOQJFXTJO-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.98
Rot. Bonds5

About 3-(3,5-dimethylpyrazol-1-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-amine

3-(3,5-dimethylpyrazol-1-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-amine (PubChem CID 55637807) has the molecular formula C21H22N6S and a molecular weight of 390.52 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-amine
PubChem CID55637807
Molecular FormulaC21H22N6S
Molecular Weight390.52 g/mol
Exact Mass390.16
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-amine
SMILESCc1cc(C)n(-c2nnc(SC(c3ccccc3)c3ccccc3C)n2N)n1
InChIInChI=1S/C21H22N6S/c1-14-9-7-8-12-18(14)19(17-10-5-4-6-11-17)28-21-24-23-20(26(21)22)27-16(3)13-15(2)25-27/h4-13,19H,22H2,1-3H3
InChIKeyIWAIWJOQJFXTJO-UHFFFAOYSA-N
XLogP3.98
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(3,5-dimethylpyrazol-1-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-amine with MolForge

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Related Compounds

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 42928911
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55476737
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8628797
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)propanamide
CID 51237183
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 55476677
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide
CID 55426430
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 45351545
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 8628515
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 8628405
(2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
CID 8628966
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 55424586
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
CID 55426494

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-amine (CID 55637807) is 3-(3,5-dimethylpyrazol-1-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-amine is Cc1cc(C)n(-c2nnc(SC(c3ccccc3)c3ccccc3C)n2N)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is IWAIWJOQJFXTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6S/c1-14-9-7-8-12-18(14)19(17-10-5-4-6-11-17)28-21-24-23-20(26(21)22)27-16(3)13-15(2)25-27/h4-13,19H,22H2,1-3H3.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-amine?
3-(3,5-dimethylpyrazol-1-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-amine has a molecular weight of 390.52 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 55637807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).