2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride

C11H10ClN3OS — CID 71319951

IUPAC2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride
SMILESCC(Sc1n[nH]c(-c2ccccc2)n1)C(=O)Cl
InChIInChI=1S/C11H10ClN3OS/c1-7(9(12)16)17-11-13-10(14-15-11)8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14,15)
InChIKeyLVQVWQIVAYHJEX-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.72
Rot. Bonds4

About 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride

2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride (PubChem CID 71319951) has the molecular formula C11H10ClN3OS and a molecular weight of 267.74 g/mol. Its IUPAC name is 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride.

Molecular Properties

Compound Name2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride
PubChem CID71319951
Molecular FormulaC11H10ClN3OS
Molecular Weight267.74 g/mol
Exact Mass267.02
IUPAC Name2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride
SMILESCC(Sc1n[nH]c(-c2ccccc2)n1)C(=O)Cl
InChIInChI=1S/C11H10ClN3OS/c1-7(9(12)16)17-11-13-10(14-15-11)8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14,15)
InChIKeyLVQVWQIVAYHJEX-UHFFFAOYSA-N
XLogP2.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556461
(2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7908448
(2S)-N-(2-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738836
(2S)-N-(3,5-dichlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908331
(2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908423
(2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738914
(2R)-N-(4-fluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7556545
(2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556476
(2R)-N-[(2S)-2-phenylpropyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41075444
(2R)-N-(3-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908329
(2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 100515716
(2R)-N-(2,4-dichlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8569818

Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride?
The IUPAC name of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride (CID 71319951) is 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride.
What is the SMILES notation for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride?
The canonical SMILES for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride is CC(Sc1n[nH]c(-c2ccccc2)n1)C(=O)Cl.
What is the InChIKey of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride?
The InChIKey is LVQVWQIVAYHJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS/c1-7(9(12)16)17-11-13-10(14-15-11)8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14,15).
What are the key properties of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride?
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride has a molecular weight of 267.74 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride is sourced from PubChem (CID 71319951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).