4-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-2-carboxamide

C14H12ClN5O — CID 64511871

IUPAC4-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-2-carboxamide
SMILESCN(Cc1ncn[nH]1)C(=O)c1cc(Cl)c2ccccc2n1
InChIInChI=1S/C14H12ClN5O/c1-20(7-13-16-8-17-19-13)14(21)12-6-10(15)9-4-2-3-5-11(9)18-12/h2-6,8H,7H2,1H3,(H,16,17,19)
InChIKeyAVSPYVZHFKVXTE-UHFFFAOYSA-N
MW301.74 g/mol
LogP2.28
Rot. Bonds3

About 4-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-2-carboxamide

4-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-2-carboxamide (PubChem CID 64511871) has the molecular formula C14H12ClN5O and a molecular weight of 301.74 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-2-carboxamide
PubChem CID64511871
Molecular FormulaC14H12ClN5O
Molecular Weight301.74 g/mol
Exact Mass301.07
IUPAC Name4-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-2-carboxamide
SMILESCN(Cc1ncn[nH]1)C(=O)c1cc(Cl)c2ccccc2n1
InChIInChI=1S/C14H12ClN5O/c1-20(7-13-16-8-17-19-13)14(21)12-6-10(15)9-4-2-3-5-11(9)18-12/h2-6,8H,7H2,1H3,(H,16,17,19)
InChIKeyAVSPYVZHFKVXTE-UHFFFAOYSA-N
XLogP2.28
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-2-carboxamide?
The IUPAC name of 4-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-2-carboxamide (CID 64511871) is 4-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-2-carboxamide.
What is the SMILES notation for 4-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-2-carboxamide?
The canonical SMILES for 4-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-2-carboxamide is CN(Cc1ncn[nH]1)C(=O)c1cc(Cl)c2ccccc2n1.
What is the InChIKey of 4-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-2-carboxamide?
The InChIKey is AVSPYVZHFKVXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O/c1-20(7-13-16-8-17-19-13)14(21)12-6-10(15)9-4-2-3-5-11(9)18-12/h2-6,8H,7H2,1H3,(H,16,17,19).
What are the key properties of 4-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-2-carboxamide?
4-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-2-carboxamide has a molecular weight of 301.74 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-2-carboxamide is sourced from PubChem (CID 64511871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).