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

C17H15ClN4O2S — CID 2214653

IUPACN-(3-chloro-4-methoxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C17H15ClN4O2S/c1-24-15-8-7-12(9-14(15)18)20-16(23)10-25-17-19-11-22(21-17)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,20,23)
InChIKeyPCAOWBOWUAPSDY-UHFFFAOYSA-N
MW374.85 g/mol
LogP3.66
Rot. Bonds6

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

N-(3-chloro-4-methoxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2214653) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2214653
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C17H15ClN4O2S/c1-24-15-8-7-12(9-14(15)18)20-16(23)10-25-17-19-11-22(21-17)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,20,23)
InChIKeyPCAOWBOWUAPSDY-UHFFFAOYSA-N
XLogP3.66
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2214653) is N-(3-chloro-4-methoxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PCAOWBOWUAPSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c1-24-15-8-7-12(9-14(15)18)20-16(23)10-25-17-19-11-22(21-17)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,20,23).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 374.85 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2214653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).