N-(3-phenylsulfanylpropyl)-4-(1,2,4-triazol-1-yl)benzamide

C18H18N4OS — CID 27163926

IUPACN-(3-phenylsulfanylpropyl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NCCCSc1ccccc1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H18N4OS/c23-18(20-11-4-12-24-17-5-2-1-3-6-17)15-7-9-16(10-8-15)22-14-19-13-21-22/h1-3,5-10,13-14H,4,11-12H2,(H,20,23)
InChIKeyGGASDUMJUHXZMX-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.18
Rot. Bonds7

About N-(3-phenylsulfanylpropyl)-4-(1,2,4-triazol-1-yl)benzamide

N-(3-phenylsulfanylpropyl)-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 27163926) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-(3-phenylsulfanylpropyl)-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(3-phenylsulfanylpropyl)-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID27163926
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-(3-phenylsulfanylpropyl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NCCCSc1ccccc1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H18N4OS/c23-18(20-11-4-12-24-17-5-2-1-3-6-17)15-7-9-16(10-8-15)22-14-19-13-21-22/h1-3,5-10,13-14H,4,11-12H2,(H,20,23)
InChIKeyGGASDUMJUHXZMX-UHFFFAOYSA-N
XLogP3.18
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-phenylsulfanylpropyl)-4-(1,2,4-triazol-1-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-ethoxypropyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 18138197
N-(2-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide
CID 9483024
2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 167764922
N-[2-(diethylamino)-2-phenylethyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 18167141
N-(2-hydroxy-3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 111102425
4-(dimethylamino)-N-(3-phenylsulfanylpropyl)benzamide
CID 24686106
N-(3-phenylsulfanylpropyl)naphthalene-2-carboxamide
CID 26352441
N-(3-pyridin-4-ylsulfanylpropyl)pyridine-4-carboxamide
CID 67740105
2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111373121
4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide
CID 26352356
1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiourea
CID 9098369
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 8938146

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylsulfanylpropyl)-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(3-phenylsulfanylpropyl)-4-(1,2,4-triazol-1-yl)benzamide (CID 27163926) is N-(3-phenylsulfanylpropyl)-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(3-phenylsulfanylpropyl)-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(3-phenylsulfanylpropyl)-4-(1,2,4-triazol-1-yl)benzamide is O=C(NCCCSc1ccccc1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of N-(3-phenylsulfanylpropyl)-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is GGASDUMJUHXZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c23-18(20-11-4-12-24-17-5-2-1-3-6-17)15-7-9-16(10-8-15)22-14-19-13-21-22/h1-3,5-10,13-14H,4,11-12H2,(H,20,23).
What are the key properties of N-(3-phenylsulfanylpropyl)-4-(1,2,4-triazol-1-yl)benzamide?
N-(3-phenylsulfanylpropyl)-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 338.44 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylsulfanylpropyl)-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 27163926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).