N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-ethyl-1,3-thiazole-5-carboxamide

C14H12ClN5OS — CID 48576005

IUPACN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-ethyl-1,3-thiazole-5-carboxamide
SMILESCCc1ncc(C(=O)Nc2cccc(Cl)c2-n2cncn2)s1
InChIInChI=1S/C14H12ClN5OS/c1-2-12-17-6-11(22-12)14(21)19-10-5-3-4-9(15)13(10)20-8-16-7-18-20/h3-8H,2H2,1H3,(H,19,21)
InChIKeyPQAAIJQGCUSVOH-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.19
Rot. Bonds4

About N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-ethyl-1,3-thiazole-5-carboxamide

N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-ethyl-1,3-thiazole-5-carboxamide (PubChem CID 48576005) has the molecular formula C14H12ClN5OS and a molecular weight of 333.80 g/mol. Its IUPAC name is N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-ethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-ethyl-1,3-thiazole-5-carboxamide
PubChem CID48576005
Molecular FormulaC14H12ClN5OS
Molecular Weight333.80 g/mol
Exact Mass333.05
IUPAC NameN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-ethyl-1,3-thiazole-5-carboxamide
SMILESCCc1ncc(C(=O)Nc2cccc(Cl)c2-n2cncn2)s1
InChIInChI=1S/C14H12ClN5OS/c1-2-12-17-6-11(22-12)14(21)19-10-5-3-4-9(15)13(10)20-8-16-7-18-20/h3-8H,2H2,1H3,(H,19,21)
InChIKeyPQAAIJQGCUSVOH-UHFFFAOYSA-N
XLogP3.19
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-ethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-ethyl-1,3-thiazole-5-carboxamide (CID 48576005) is N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-ethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-ethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-ethyl-1,3-thiazole-5-carboxamide is CCc1ncc(C(=O)Nc2cccc(Cl)c2-n2cncn2)s1.
What is the InChIKey of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-ethyl-1,3-thiazole-5-carboxamide?
The InChIKey is PQAAIJQGCUSVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5OS/c1-2-12-17-6-11(22-12)14(21)19-10-5-3-4-9(15)13(10)20-8-16-7-18-20/h3-8H,2H2,1H3,(H,19,21).
What are the key properties of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-ethyl-1,3-thiazole-5-carboxamide?
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-ethyl-1,3-thiazole-5-carboxamide has a molecular weight of 333.80 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-ethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 48576005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).