N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-hydroxyethyl]-4-methoxybenzamide

C14H18N4O3S — CID 7269248

IUPACN-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-hydroxyethyl]-4-methoxybenzamide
SMILESCCn1c([C@H](CO)NC(=O)c2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C14H18N4O3S/c1-3-18-12(16-17-14(18)22)11(8-19)15-13(20)9-4-6-10(21-2)7-5-9/h4-7,11,19H,3,8H2,1-2H3,(H,15,20)(H,17,22)/t11-/m0/s1
InChIKeyZDDMSQUDEHCEGV-NSHDSACASA-N
MW322.39 g/mol
LogP1.43
Rot. Bonds6

About N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-hydroxyethyl]-4-methoxybenzamide

N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-hydroxyethyl]-4-methoxybenzamide (PubChem CID 7269248) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-hydroxyethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-hydroxyethyl]-4-methoxybenzamide
PubChem CID7269248
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC NameN-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-hydroxyethyl]-4-methoxybenzamide
SMILESCCn1c([C@H](CO)NC(=O)c2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C14H18N4O3S/c1-3-18-12(16-17-14(18)22)11(8-19)15-13(20)9-4-6-10(21-2)7-5-9/h4-7,11,19H,3,8H2,1-2H3,(H,15,20)(H,17,22)/t11-/m0/s1
InChIKeyZDDMSQUDEHCEGV-NSHDSACASA-N
XLogP1.43
TPSA92.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-hydroxyethyl]-4-methoxybenzamide with MolForge

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Related Compounds

4-methoxy-N-[(1R)-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 7269242
N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide
CID 71669085
N-[(1R)-2-hydroxy-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 97036919
N-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide
CID 1092763
3,4-dichloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 1092814
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 56543652
N-[(1S)-1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 124548134
N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 124548106
2-chloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-methylbutyl]benzamide
CID 97036906
4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43904504
N-[1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 4684699
2-[[5-[(1S)-2-hydroxy-1-[(4-methoxybenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95795018

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-hydroxyethyl]-4-methoxybenzamide?
The IUPAC name of N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-hydroxyethyl]-4-methoxybenzamide (CID 7269248) is N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-hydroxyethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-hydroxyethyl]-4-methoxybenzamide?
The canonical SMILES for N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-hydroxyethyl]-4-methoxybenzamide is CCn1c([C@H](CO)NC(=O)c2ccc(OC)cc2)n[nH]c1=S.
What is the InChIKey of N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-hydroxyethyl]-4-methoxybenzamide?
The InChIKey is ZDDMSQUDEHCEGV-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-3-18-12(16-17-14(18)22)11(8-19)15-13(20)9-4-6-10(21-2)7-5-9/h4-7,11,19H,3,8H2,1-2H3,(H,15,20)(H,17,22)/t11-/m0/s1.
What are the key properties of N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-hydroxyethyl]-4-methoxybenzamide?
N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-hydroxyethyl]-4-methoxybenzamide has a molecular weight of 322.39 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-hydroxyethyl]-4-methoxybenzamide is sourced from PubChem (CID 7269248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).