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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Related Compounds

2-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-4-carboxamide
CID 64518344
6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]pyridine-2-carboxylic acid
CID 64519091
4-chloro-N-methyl-N-pentylquinoline-2-carboxamide
CID 63376032
2,6-dichloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 64516867
4-chloro-N-(cyclobutylmethyl)-N-methylquinoline-2-carboxamide
CID 63375737
3-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)naphthalene-2-carboxamide
CID 64518259
N-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide
CID 64510670
N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-indole-3-carboxamide
CID 64510104
2-iodo-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511840
3-bromo-5-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 103827070
3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64512474
3-hydroxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512231

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).