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

C17H18N4OS — CID 936376

IUPAC3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nnc(-c3cccc(C)c3)n2N)cc1
InChIInChI=1S/C17H18N4OS/c1-12-4-3-5-14(10-12)16-19-20-17(21(16)18)23-11-13-6-8-15(22-2)9-7-13/h3-10H,11,18H2,1-2H3
InChIKeyGNELIKVIHBVFQD-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.27
Rot. Bonds5

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

3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine (PubChem CID 936376) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
PubChem CID936376
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nnc(-c3cccc(C)c3)n2N)cc1
InChIInChI=1S/C17H18N4OS/c1-12-4-3-5-14(10-12)16-19-20-17(21(16)18)23-11-13-6-8-15(22-2)9-7-13/h3-10H,11,18H2,1-2H3
InChIKeyGNELIKVIHBVFQD-UHFFFAOYSA-N
XLogP3.27
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 937474
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 931784
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 2047556
3-(3-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 3818982
3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 7770120
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2524873
3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 16577944
3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 937212
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 2662526
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
3-(3-methylphenyl)-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3493271
3-(4-tert-butylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 3516146

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine (CID 936376) is 3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine is COc1ccc(CSc2nnc(-c3cccc(C)c3)n2N)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine?
The InChIKey is GNELIKVIHBVFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-12-4-3-5-14(10-12)16-19-20-17(21(16)18)23-11-13-6-8-15(22-2)9-7-13/h3-10H,11,18H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine?
3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine has a molecular weight of 326.43 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 936376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).