N-phenyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C25H22N4OS — CID 1266826

IUPACN-phenyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESC=CCn1c(SCc2ccc(C(=O)Nc3ccccc3)cc2)nnc1-c1ccccc1
InChIInChI=1S/C25H22N4OS/c1-2-17-29-23(20-9-5-3-6-10-20)27-28-25(29)31-18-19-13-15-21(16-14-19)24(30)26-22-11-7-4-8-12-22/h2-16H,1,17-18H2,(H,26,30)
InChIKeyLETQRGJZQHUQTM-UHFFFAOYSA-N
MW426.55 g/mol
LogP5.68
Rot. Bonds8

About N-phenyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

N-phenyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 1266826) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is N-phenyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-phenyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID1266826
Molecular FormulaC25H22N4OS
Molecular Weight426.55 g/mol
Exact Mass426.15
IUPAC NameN-phenyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESC=CCn1c(SCc2ccc(C(=O)Nc3ccccc3)cc2)nnc1-c1ccccc1
InChIInChI=1S/C25H22N4OS/c1-2-17-29-23(20-9-5-3-6-10-20)27-28-25(29)31-18-19-13-15-21(16-14-19)24(30)26-22-11-7-4-8-12-22/h2-16H,1,17-18H2,(H,26,30)
InChIKeyLETQRGJZQHUQTM-UHFFFAOYSA-N
XLogP5.68
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
N-(4-acetylphenyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1735845
N-(4-Acetyl-phenyl)-2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 3215008
4-[[2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7664767
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
2-[4-Ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 652620
N-[4-(dimethylamino)phenyl]-2-{[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665133
2-Fluoro-N-{4-[2-(4-methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-phenyl}-benzamide
CID 1439383
N-{4-[3-Butyl-5-(4-chloro-benzylsulfanyl)-[1,2,4]triazol-4-ylmethyl]-phenyl}-2-(1H-tetrazol-5-yl)-benzamide
CID 10053499
5,7-Dimethyl-2-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-1,4-dihydroquinolin-4-one
CID 16030364
N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 118540883
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide
CID 135357826

Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-phenyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 1266826) is N-phenyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-phenyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-phenyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is C=CCn1c(SCc2ccc(C(=O)Nc3ccccc3)cc2)nnc1-c1ccccc1.
What is the InChIKey of N-phenyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is LETQRGJZQHUQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4OS/c1-2-17-29-23(20-9-5-3-6-10-20)27-28-25(29)31-18-19-13-15-21(16-14-19)24(30)26-22-11-7-4-8-12-22/h2-16H,1,17-18H2,(H,26,30).
What are the key properties of N-phenyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-phenyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 426.55 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 1266826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).