N-[4-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide

C18H16N4O2S — CID 1117235

IUPACN-[4-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)CSc2ncn(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H16N4O2S/c1-13(23)20-15-9-7-14(8-10-15)17(24)11-25-18-19-12-22(21-18)16-5-3-2-4-6-16/h2-10,12H,11H2,1H3,(H,20,23)
InChIKeyMMKVOTUKHXJZBK-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.20
Rot. Bonds6

About N-[4-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide

N-[4-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide (PubChem CID 1117235) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is N-[4-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
PubChem CID1117235
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC NameN-[4-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)CSc2ncn(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H16N4O2S/c1-13(23)20-15-9-7-14(8-10-15)17(24)11-25-18-19-12-22(21-18)16-5-3-2-4-6-16/h2-10,12H,11H2,1H3,(H,20,23)
InChIKeyMMKVOTUKHXJZBK-UHFFFAOYSA-N
XLogP3.20
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-{5-[(2-methylbenzyl)thio]-1H-tetrazol-1-yl}benzamide
CID 797522
N-(4-acetylphenyl)-N'-[1-(3-methylbenzyl)-1H-1,2,4-triazol-3-yl]urea
CID 2207551
N-phenyl-4-(tetrazol-1-yl)benzamide
CID 779646
N-(4-acetylphenyl)-4-(1H-tetrazol-1-yl)benzamide
CID 864758
N-(4-acetylphenyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1735845
N-(4-acetylphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3215008
N-(4-acetylphenyl)-2-{[1-(2-phenylethyl)-1H-imidazol-2-yl]sulfanyl}acetamide
CID 575169
4-[5-[2-(2-Fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 1330757
1-(4-Benzoyl-2-methyl-piperazin-1-yl)-2-(4-[1,2,4]triazol-1-yl-phenyl)-ethane-1,2-dione
CID 24994153
4-(5-Phenylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzamide
CID 1071312
N-(4-methylphenyl)-4-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}benzamide
CID 851613
4-[5-[2-Oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide
CID 1017548

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide (CID 1117235) is N-[4-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)CSc2ncn(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[4-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide?
The InChIKey is MMKVOTUKHXJZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-13(23)20-15-9-7-14(8-10-15)17(24)11-25-18-19-12-22(21-18)16-5-3-2-4-6-16/h2-10,12H,11H2,1H3,(H,20,23).
What are the key properties of N-[4-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide?
N-[4-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide has a molecular weight of 352.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide is sourced from PubChem (CID 1117235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).