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

C19H18N4OS — CID 27208163

IUPAC4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESNC(=O)c1ccc(CSc2nnc(C3CC3)n2-c2ccccc2)cc1
InChIInChI=1S/C19H18N4OS/c20-17(24)14-8-6-13(7-9-14)12-25-19-22-21-18(15-10-11-15)23(19)16-4-2-1-3-5-16/h1-9,15H,10-12H2,(H2,20,24)
InChIKeyNDUXKYDGOZKUAQ-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.54
Rot. Bonds6

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

4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 27208163) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound Name4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID27208163
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESNC(=O)c1ccc(CSc2nnc(C3CC3)n2-c2ccccc2)cc1
InChIInChI=1S/C19H18N4OS/c20-17(24)14-8-6-13(7-9-14)12-25-19-22-21-18(15-10-11-15)23(19)16-4-2-1-3-5-16/h1-9,15H,10-12H2,(H2,20,24)
InChIKeyNDUXKYDGOZKUAQ-UHFFFAOYSA-N
XLogP3.54
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 46594011
3-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 112802992
3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799246
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 40681597
2-[[5-cyclopropyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075190
N-carbamoyl-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51300788
4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 27350511
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)ethanone
CID 2084300
1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2637094
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 40585550
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 31166980

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 27208163) is 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is NC(=O)c1ccc(CSc2nnc(C3CC3)n2-c2ccccc2)cc1.
What is the InChIKey of 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is NDUXKYDGOZKUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c20-17(24)14-8-6-13(7-9-14)12-25-19-22-21-18(15-10-11-15)23(19)16-4-2-1-3-5-16/h1-9,15H,10-12H2,(H2,20,24).
What are the key properties of 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 350.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 27208163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).