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

C12H14ClN5OS — CID 7675491

IUPACN-(2-chloro-3-pyridinyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)Nc1cccnc1Cl
InChIInChI=1S/C12H14ClN5OS/c1-8(2)18-7-15-17-12(18)20-6-10(19)16-9-4-3-5-14-11(9)13/h3-5,7-8H,6H2,1-2H3,(H,16,19)
InChIKeyKDFMOINILIXTCS-UHFFFAOYSA-N
MW311.80 g/mol
LogP2.64
Rot. Bonds5

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

N-(2-chloro-3-pyridinyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7675491) has the molecular formula C12H14ClN5OS and a molecular weight of 311.80 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7675491
Molecular FormulaC12H14ClN5OS
Molecular Weight311.80 g/mol
Exact Mass311.06
IUPAC NameN-(2-chloro-3-pyridinyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)Nc1cccnc1Cl
InChIInChI=1S/C12H14ClN5OS/c1-8(2)18-7-15-17-12(18)20-6-10(19)16-9-4-3-5-14-11(9)13/h3-5,7-8H,6H2,1-2H3,(H,16,19)
InChIKeyKDFMOINILIXTCS-UHFFFAOYSA-N
XLogP2.64
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.80
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7675491) is N-(2-chloro-3-pyridinyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)n1cnnc1SCC(=O)Nc1cccnc1Cl.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KDFMOINILIXTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5OS/c1-8(2)18-7-15-17-12(18)20-6-10(19)16-9-4-3-5-14-11(9)13/h3-5,7-8H,6H2,1-2H3,(H,16,19).
What are the key properties of N-(2-chloro-3-pyridinyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-chloro-3-pyridinyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 311.80 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7675491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).