3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine

C17H18N4S — CID 7987438

IUPAC3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nnc(S[C@@H](C)c3ccccc3)n2N)cc1
InChIInChI=1S/C17H18N4S/c1-12-8-10-15(11-9-12)16-19-20-17(21(16)18)22-13(2)14-6-4-3-5-7-14/h3-11,13H,18H2,1-2H3/t13-/m0/s1
InChIKeyXUPPYWFGWFPOHN-ZDUSSCGKSA-N
MW310.43 g/mol
LogP3.82
Rot. Bonds4

About 3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine

3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine (PubChem CID 7987438) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine
PubChem CID7987438
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nnc(S[C@@H](C)c3ccccc3)n2N)cc1
InChIInChI=1S/C17H18N4S/c1-12-8-10-15(11-9-12)16-19-20-17(21(16)18)22-13(2)14-6-4-3-5-7-14/h3-11,13H,18H2,1-2H3/t13-/m0/s1
InChIKeyXUPPYWFGWFPOHN-ZDUSSCGKSA-N
XLogP3.82
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8025445
3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7691839
3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 2551331
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 7907267
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4,5-bis(4-methylphenyl)-1,2,4-triazole
CID 7274704
(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 7863346
3-(4-methylphenyl)-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46604393
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide
CID 2595929
3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-amine
CID 869419
2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135744526
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 55366523
3-(4-methoxyphenyl)-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-4-amine
CID 60529486

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine (CID 7987438) is 3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine is Cc1ccc(-c2nnc(S[C@@H](C)c3ccccc3)n2N)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is XUPPYWFGWFPOHN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N4S/c1-12-8-10-15(11-9-12)16-19-20-17(21(16)18)22-13(2)14-6-4-3-5-7-14/h3-11,13H,18H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine?
3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine has a molecular weight of 310.43 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 7987438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).