N-(5-chloro-2-hydroxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H13ClN4O2S — CID 2979963

IUPACN-(5-chloro-2-hydroxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1ncn(-c2ccccc2)n1)Nc1cc(Cl)ccc1O
InChIInChI=1S/C16H13ClN4O2S/c17-11-6-7-14(22)13(8-11)19-15(23)9-24-16-18-10-21(20-16)12-4-2-1-3-5-12/h1-8,10,22H,9H2,(H,19,23)
InChIKeyBWRMYOMXWXADSY-UHFFFAOYSA-N
MW360.83 g/mol
LogP3.36
Rot. Bonds5

About N-(5-chloro-2-hydroxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(5-chloro-2-hydroxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2979963) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-hydroxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2979963
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC NameN-(5-chloro-2-hydroxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1ncn(-c2ccccc2)n1)Nc1cc(Cl)ccc1O
InChIInChI=1S/C16H13ClN4O2S/c17-11-6-7-14(22)13(8-11)19-15(23)9-24-16-18-10-21(20-16)12-4-2-1-3-5-12/h1-8,10,22H,9H2,(H,19,23)
InChIKeyBWRMYOMXWXADSY-UHFFFAOYSA-N
XLogP3.36
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-hydroxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2979963) is N-(5-chloro-2-hydroxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1ncn(-c2ccccc2)n1)Nc1cc(Cl)ccc1O.
What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is BWRMYOMXWXADSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c17-11-6-7-14(22)13(8-11)19-15(23)9-24-16-18-10-21(20-16)12-4-2-1-3-5-12/h1-8,10,22H,9H2,(H,19,23).
What are the key properties of N-(5-chloro-2-hydroxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(5-chloro-2-hydroxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 360.83 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-hydroxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2979963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).