N-[2-(4-methylphenyl)sulfanylethyl]-2-phenyltriazole-4-carboxamide

C18H18N4OS — CID 46474779

IUPACN-[2-(4-methylphenyl)sulfanylethyl]-2-phenyltriazole-4-carboxamide
SMILESCc1ccc(SCCNC(=O)c2cnn(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H18N4OS/c1-14-7-9-16(10-8-14)24-12-11-19-18(23)17-13-20-22(21-17)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,19,23)
InChIKeyMXCXJTXGINVBNJ-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.10
Rot. Bonds6

About N-[2-(4-methylphenyl)sulfanylethyl]-2-phenyltriazole-4-carboxamide

N-[2-(4-methylphenyl)sulfanylethyl]-2-phenyltriazole-4-carboxamide (PubChem CID 46474779) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanylethyl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanylethyl]-2-phenyltriazole-4-carboxamide
PubChem CID46474779
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-[2-(4-methylphenyl)sulfanylethyl]-2-phenyltriazole-4-carboxamide
SMILESCc1ccc(SCCNC(=O)c2cnn(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H18N4OS/c1-14-7-9-16(10-8-14)24-12-11-19-18(23)17-13-20-22(21-17)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,19,23)
InChIKeyMXCXJTXGINVBNJ-UHFFFAOYSA-N
XLogP3.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-2-phenyltriazole-4-carboxamide (CID 46474779) is N-[2-(4-methylphenyl)sulfanylethyl]-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanylethyl]-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanylethyl]-2-phenyltriazole-4-carboxamide is Cc1ccc(SCCNC(=O)c2cnn(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanylethyl]-2-phenyltriazole-4-carboxamide?
The InChIKey is MXCXJTXGINVBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-14-7-9-16(10-8-14)24-12-11-19-18(23)17-13-20-22(21-17)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,19,23).
What are the key properties of N-[2-(4-methylphenyl)sulfanylethyl]-2-phenyltriazole-4-carboxamide?
N-[2-(4-methylphenyl)sulfanylethyl]-2-phenyltriazole-4-carboxamide has a molecular weight of 338.44 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanylethyl]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 46474779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).