N-[(2-chlorophenyl)methyl]-1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazole-4-carboxamide

C16H15ClN4O2S — CID 97040522

IUPACN-[(2-chlorophenyl)methyl]-1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazole-4-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cn(C[C@H](O)c2cccs2)nn1
InChIInChI=1S/C16H15ClN4O2S/c17-12-5-2-1-4-11(12)8-18-16(23)13-9-21(20-19-13)10-14(22)15-6-3-7-24-15/h1-7,9,14,22H,8,10H2,(H,18,23)/t14-/m0/s1
InChIKeyLIILNITVXCXOIH-AWEZNQCLSA-N
MW362.84 g/mol
LogP2.66
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazole-4-carboxamide

N-[(2-chlorophenyl)methyl]-1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazole-4-carboxamide (PubChem CID 97040522) has the molecular formula C16H15ClN4O2S and a molecular weight of 362.84 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazole-4-carboxamide
PubChem CID97040522
Molecular FormulaC16H15ClN4O2S
Molecular Weight362.84 g/mol
Exact Mass362.06
IUPAC NameN-[(2-chlorophenyl)methyl]-1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazole-4-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cn(C[C@H](O)c2cccs2)nn1
InChIInChI=1S/C16H15ClN4O2S/c17-12-5-2-1-4-11(12)8-18-16(23)13-9-21(20-19-13)10-14(22)15-6-3-7-24-15/h1-7,9,14,22H,8,10H2,(H,18,23)/t14-/m0/s1
InChIKeyLIILNITVXCXOIH-AWEZNQCLSA-N
XLogP2.66
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazole-4-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazole-4-carboxamide (CID 97040522) is N-[(2-chlorophenyl)methyl]-1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazole-4-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazole-4-carboxamide is O=C(NCc1ccccc1Cl)c1cn(C[C@H](O)c2cccs2)nn1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazole-4-carboxamide?
The InChIKey is LIILNITVXCXOIH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15ClN4O2S/c17-12-5-2-1-4-11(12)8-18-16(23)13-9-21(20-19-13)10-14(22)15-6-3-7-24-15/h1-7,9,14,22H,8,10H2,(H,18,23)/t14-/m0/s1.
What are the key properties of N-[(2-chlorophenyl)methyl]-1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazole-4-carboxamide?
N-[(2-chlorophenyl)methyl]-1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazole-4-carboxamide has a molecular weight of 362.84 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazole-4-carboxamide is sourced from PubChem (CID 97040522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).