N-[(1R)-2-hydroxy-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide

C14H16N4O2S — CID 97036919

IUPACN-[(1R)-2-hydroxy-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESC=CCn1c([C@H](CO)NC(=O)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C14H16N4O2S/c1-2-8-18-12(16-17-14(18)21)11(9-19)15-13(20)10-6-4-3-5-7-10/h2-7,11,19H,1,8-9H2,(H,15,20)(H,17,21)/t11-/m0/s1
InChIKeyBRBLQLWWQILUAL-NSHDSACASA-N
MW304.38 g/mol
LogP1.59
Rot. Bonds6

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

N-[(1R)-2-hydroxy-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 97036919) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is N-[(1R)-2-hydroxy-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-2-hydroxy-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID97036919
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC NameN-[(1R)-2-hydroxy-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESC=CCn1c([C@H](CO)NC(=O)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C14H16N4O2S/c1-2-8-18-12(16-17-14(18)21)11(9-19)15-13(20)10-6-4-3-5-7-10/h2-7,11,19H,1,8-9H2,(H,15,20)(H,17,21)/t11-/m0/s1
InChIKeyBRBLQLWWQILUAL-NSHDSACASA-N
XLogP1.59
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-hydroxyethyl]-4-methoxybenzamide
CID 7269248
N-[(1R)-3-methyl-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)butyl]thiophene-2-carboxamide
CID 51894773
2-methyl-N-[(1S)-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 1092809
N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide
CID 2224247
N-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide
CID 1092763
N-[(1R)-2-hydroxy-1-[5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42560367
N-[2-hydroxy-1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2966709
2,4-dichloro-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2959308
3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 6933056
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746
2-bromo-N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 7341083
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)-2-hydroxy-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of N-[(1R)-2-hydroxy-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 97036919) is N-[(1R)-2-hydroxy-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for N-[(1R)-2-hydroxy-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for N-[(1R)-2-hydroxy-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is C=CCn1c([C@H](CO)NC(=O)c2ccccc2)n[nH]c1=S.
What is the InChIKey of N-[(1R)-2-hydroxy-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is BRBLQLWWQILUAL-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-2-8-18-12(16-17-14(18)21)11(9-19)15-13(20)10-6-4-3-5-7-10/h2-7,11,19H,1,8-9H2,(H,15,20)(H,17,21)/t11-/m0/s1.
What are the key properties of N-[(1R)-2-hydroxy-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
N-[(1R)-2-hydroxy-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 304.38 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-hydroxy-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 97036919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).