4-methoxy-N-[(1R)-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide

C13H16N4O2S — CID 7269242

IUPAC4-methoxy-N-[(1R)-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](C)c2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C13H16N4O2S/c1-8(11-15-16-13(20)17(11)2)14-12(18)9-4-6-10(19-3)7-5-9/h4-8H,1-3H3,(H,14,18)(H,16,20)/t8-/m1/s1
InChIKeyVSQWJTSFRKOCTI-MRVPVSSYSA-N
MW292.36 g/mol
LogP1.98
Rot. Bonds4

About 4-methoxy-N-[(1R)-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide

4-methoxy-N-[(1R)-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 7269242) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-methoxy-N-[(1R)-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(1R)-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID7269242
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-methoxy-N-[(1R)-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](C)c2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C13H16N4O2S/c1-8(11-15-16-13(20)17(11)2)14-12(18)9-4-6-10(19-3)7-5-9/h4-8H,1-3H3,(H,14,18)(H,16,20)/t8-/m1/s1
InChIKeyVSQWJTSFRKOCTI-MRVPVSSYSA-N
XLogP1.98
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[(1S)-2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide
CID 7321209
N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-hydroxyethyl]-4-methoxybenzamide
CID 7269248
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide
CID 71669085
N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
CID 45167412
4-methoxy-N-[1-(2H-tetrazol-5-yl)ethyl]benzamide
CID 60910753
N-[1-(4-fluorophenyl)ethyl]-4-methoxybenzamide
CID 17406706
N-hydroxy-4-[(1R)-1-[(4-methoxybenzoyl)amino]ethyl]benzamide
CID 58417539
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzamide
CID 880654
3-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pent-2-enamide
CID 126810117
4-methoxy-N-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]benzamide
CID 17009618
3,4-dichloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 1092814

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1R)-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[(1R)-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 7269242) is 4-methoxy-N-[(1R)-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(1R)-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[(1R)-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is COc1ccc(C(=O)N[C@H](C)c2n[nH]c(=S)n2C)cc1.
What is the InChIKey of 4-methoxy-N-[(1R)-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is VSQWJTSFRKOCTI-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-8(11-15-16-13(20)17(11)2)14-12(18)9-4-6-10(19-3)7-5-9/h4-8H,1-3H3,(H,14,18)(H,16,20)/t8-/m1/s1.
What are the key properties of 4-methoxy-N-[(1R)-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
4-methoxy-N-[(1R)-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 292.36 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1R)-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 7269242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).