N-(4-phenylphenyl)sulfanyl-1H-1,2,4-triazol-5-amine

C14H12N4S — CID 177246507

IUPACN-(4-phenylphenyl)sulfanyl-1H-1,2,4-triazol-5-amine
SMILESc1ccc(-c2ccc(SNc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C14H12N4S/c1-2-4-11(5-3-1)12-6-8-13(9-7-12)19-18-14-15-10-16-17-14/h1-10H,(H2,15,16,17,18)
InChIKeyMYIZCYZGFMHYOX-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.59
Rot. Bonds4

About N-(4-phenylphenyl)sulfanyl-1H-1,2,4-triazol-5-amine

N-(4-phenylphenyl)sulfanyl-1H-1,2,4-triazol-5-amine (PubChem CID 177246507) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is N-(4-phenylphenyl)sulfanyl-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(4-phenylphenyl)sulfanyl-1H-1,2,4-triazol-5-amine
PubChem CID177246507
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC NameN-(4-phenylphenyl)sulfanyl-1H-1,2,4-triazol-5-amine
SMILESc1ccc(-c2ccc(SNc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C14H12N4S/c1-2-4-11(5-3-1)12-6-8-13(9-7-12)19-18-14-15-10-16-17-14/h1-10H,(H2,15,16,17,18)
InChIKeyMYIZCYZGFMHYOX-UHFFFAOYSA-N
XLogP3.59
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-phenylphenyl)sulfanyl-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(4-phenylphenyl)sulfanyl-1H-1,2,4-triazol-5-amine (CID 177246507) is N-(4-phenylphenyl)sulfanyl-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(4-phenylphenyl)sulfanyl-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(4-phenylphenyl)sulfanyl-1H-1,2,4-triazol-5-amine is c1ccc(-c2ccc(SNc3ncn[nH]3)cc2)cc1.
What is the InChIKey of N-(4-phenylphenyl)sulfanyl-1H-1,2,4-triazol-5-amine?
The InChIKey is MYIZCYZGFMHYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c1-2-4-11(5-3-1)12-6-8-13(9-7-12)19-18-14-15-10-16-17-14/h1-10H,(H2,15,16,17,18).
What are the key properties of N-(4-phenylphenyl)sulfanyl-1H-1,2,4-triazol-5-amine?
N-(4-phenylphenyl)sulfanyl-1H-1,2,4-triazol-5-amine has a molecular weight of 268.35 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylphenyl)sulfanyl-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 177246507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).