7-chloro-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]quinoline-2-carboxamide

C16H16ClN5O — CID 71923020

IUPAC7-chloro-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]quinoline-2-carboxamide
SMILESCCn1cnnc1CCNC(=O)c1ccc2ccc(Cl)cc2n1
InChIInChI=1S/C16H16ClN5O/c1-2-22-10-19-21-15(22)7-8-18-16(23)13-6-4-11-3-5-12(17)9-14(11)20-13/h3-6,9-10H,2,7-8H2,1H3,(H,18,23)
InChIKeyKMRGTHHQUSRCHA-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.47
Rot. Bonds5

About 7-chloro-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]quinoline-2-carboxamide

7-chloro-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]quinoline-2-carboxamide (PubChem CID 71923020) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 7-chloro-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]quinoline-2-carboxamide
PubChem CID71923020
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name7-chloro-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]quinoline-2-carboxamide
SMILESCCn1cnnc1CCNC(=O)c1ccc2ccc(Cl)cc2n1
InChIInChI=1S/C16H16ClN5O/c1-2-22-10-19-21-15(22)7-8-18-16(23)13-6-4-11-3-5-12(17)9-14(11)20-13/h3-6,9-10H,2,7-8H2,1H3,(H,18,23)
InChIKeyKMRGTHHQUSRCHA-UHFFFAOYSA-N
XLogP2.47
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]quinoline-2-carboxamide?
The IUPAC name of 7-chloro-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]quinoline-2-carboxamide (CID 71923020) is 7-chloro-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]quinoline-2-carboxamide.
What is the SMILES notation for 7-chloro-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]quinoline-2-carboxamide?
The canonical SMILES for 7-chloro-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]quinoline-2-carboxamide is CCn1cnnc1CCNC(=O)c1ccc2ccc(Cl)cc2n1.
What is the InChIKey of 7-chloro-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]quinoline-2-carboxamide?
The InChIKey is KMRGTHHQUSRCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-2-22-10-19-21-15(22)7-8-18-16(23)13-6-4-11-3-5-12(17)9-14(11)20-13/h3-6,9-10H,2,7-8H2,1H3,(H,18,23).
What are the key properties of 7-chloro-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]quinoline-2-carboxamide?
7-chloro-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]quinoline-2-carboxamide has a molecular weight of 329.79 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]quinoline-2-carboxamide is sourced from PubChem (CID 71923020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).