3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C17H18N4S — CID 91679075

IUPAC3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(CSc2nnc(Cc3ccccc3)n2N)cc1
InChIInChI=1S/C17H18N4S/c1-13-7-9-15(10-8-13)12-22-17-20-19-16(21(17)18)11-14-5-3-2-4-6-14/h2-10H,11-12,18H2,1H3
InChIKeySXGWKPSFBWAAOA-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.18
Rot. Bonds5

About 3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 91679075) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID91679075
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(CSc2nnc(Cc3ccccc3)n2N)cc1
InChIInChI=1S/C17H18N4S/c1-13-7-9-15(10-8-13)12-22-17-20-19-16(21(17)18)11-14-5-3-2-4-6-14/h2-10H,11-12,18H2,1H3
InChIKeySXGWKPSFBWAAOA-UHFFFAOYSA-N
XLogP3.18
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 28913977
3-[(4-methylphenyl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 8783161
3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 724534
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-amine
CID 43075409
3-[(4-methoxyphenyl)methyl]-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7413279
4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7590557
3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 7207811
3-[(4-fluorophenyl)methylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7240691
4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 933498
3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 807941
4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7590546
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 7388073

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 91679075) is 3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Cc1ccc(CSc2nnc(Cc3ccccc3)n2N)cc1.
What is the InChIKey of 3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is SXGWKPSFBWAAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-13-7-9-15(10-8-13)12-22-17-20-19-16(21(17)18)11-14-5-3-2-4-6-14/h2-10H,11-12,18H2,1H3.
What are the key properties of 3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 310.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 91679075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).