N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethylsulfanyl)acetamide

C16H14ClN5OS — CID 60571186

IUPACN-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethylsulfanyl)acetamide
SMILESO=C(CSCc1cccnc1)Nc1n[nH]c(-c2ccccc2Cl)n1
InChIInChI=1S/C16H14ClN5OS/c17-13-6-2-1-5-12(13)15-20-16(22-21-15)19-14(23)10-24-9-11-4-3-7-18-8-11/h1-8H,9-10H2,(H2,19,20,21,22,23)
InChIKeyHYXUQQZXWQVDGY-UHFFFAOYSA-N
MW359.84 g/mol
LogP3.39
Rot. Bonds6

About N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethylsulfanyl)acetamide

N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethylsulfanyl)acetamide (PubChem CID 60571186) has the molecular formula C16H14ClN5OS and a molecular weight of 359.84 g/mol. Its IUPAC name is N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethylsulfanyl)acetamide
PubChem CID60571186
Molecular FormulaC16H14ClN5OS
Molecular Weight359.84 g/mol
Exact Mass359.06
IUPAC NameN-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethylsulfanyl)acetamide
SMILESO=C(CSCc1cccnc1)Nc1n[nH]c(-c2ccccc2Cl)n1
InChIInChI=1S/C16H14ClN5OS/c17-13-6-2-1-5-12(13)15-20-16(22-21-15)19-14(23)10-24-9-11-4-3-7-18-8-11/h1-8H,9-10H2,(H2,19,20,21,22,23)
InChIKeyHYXUQQZXWQVDGY-UHFFFAOYSA-N
XLogP3.39
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethylsulfanyl)acetamide?
The IUPAC name of N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethylsulfanyl)acetamide (CID 60571186) is N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethylsulfanyl)acetamide.
What is the SMILES notation for N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethylsulfanyl)acetamide?
The canonical SMILES for N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethylsulfanyl)acetamide is O=C(CSCc1cccnc1)Nc1n[nH]c(-c2ccccc2Cl)n1.
What is the InChIKey of N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethylsulfanyl)acetamide?
The InChIKey is HYXUQQZXWQVDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5OS/c17-13-6-2-1-5-12(13)15-20-16(22-21-15)19-14(23)10-24-9-11-4-3-7-18-8-11/h1-8H,9-10H2,(H2,19,20,21,22,23).
What are the key properties of N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethylsulfanyl)acetamide?
N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethylsulfanyl)acetamide has a molecular weight of 359.84 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethylsulfanyl)acetamide is sourced from PubChem (CID 60571186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).