6-chloro-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-8-carboxamide

C14H12ClN5O — CID 56781980

IUPAC6-chloro-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-8-carboxamide
SMILESCc1nc(CNC(=O)c2cc(Cl)cc3cccnc23)n[nH]1
InChIInChI=1S/C14H12ClN5O/c1-8-18-12(20-19-8)7-17-14(21)11-6-10(15)5-9-3-2-4-16-13(9)11/h2-6H,7H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyVPVDZHAAUKTHTO-UHFFFAOYSA-N
MW301.74 g/mol
LogP2.24
Rot. Bonds3

About 6-chloro-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-8-carboxamide

6-chloro-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-8-carboxamide (PubChem CID 56781980) has the molecular formula C14H12ClN5O and a molecular weight of 301.74 g/mol. Its IUPAC name is 6-chloro-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-8-carboxamide
PubChem CID56781980
Molecular FormulaC14H12ClN5O
Molecular Weight301.74 g/mol
Exact Mass301.07
IUPAC Name6-chloro-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-8-carboxamide
SMILESCc1nc(CNC(=O)c2cc(Cl)cc3cccnc23)n[nH]1
InChIInChI=1S/C14H12ClN5O/c1-8-18-12(20-19-8)7-17-14(21)11-6-10(15)5-9-3-2-4-16-13(9)11/h2-6H,7H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyVPVDZHAAUKTHTO-UHFFFAOYSA-N
XLogP2.24
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-[[4-(diethylcarbamoyl)phenyl]methyl]quinoline-8-carboxamide
CID 87025093
6-chloro-N-[[3-(2-methoxyethoxy)phenyl]methyl]quinoline-8-carboxamide
CID 55881590
6-chloro-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]quinoline-8-carboxamide
CID 55871851
6-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide
CID 120890313
6-chloro-N-[3-(2-hydroxyethoxy)propyl]quinoline-8-carboxamide
CID 110022221
6-chloro-N-[(2R)-2-(4-methylpiperazin-1-yl)propyl]quinoline-8-carboxamide
CID 95317979
6-chloro-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]quinoline-8-carboxamide
CID 55872469
6-chloro-N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]quinoline-8-carboxamide
CID 55912973
6-chloro-N-piperidin-4-ylquinoline-8-carboxamide
CID 119386656
6-chloro-N'-[2-(1H-indol-3-yl)acetyl]quinoline-8-carbohydrazide
CID 55881068
6-chloro-N-(2-methylpiperidin-3-yl)quinoline-8-carboxamide
CID 120576271
N-(8-azabicyclo[3.2.1]octan-3-yl)-6-chloroquinoline-8-carboxamide
CID 119455967

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-8-carboxamide?
The IUPAC name of 6-chloro-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-8-carboxamide (CID 56781980) is 6-chloro-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-8-carboxamide?
The canonical SMILES for 6-chloro-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-8-carboxamide is Cc1nc(CNC(=O)c2cc(Cl)cc3cccnc23)n[nH]1.
What is the InChIKey of 6-chloro-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-8-carboxamide?
The InChIKey is VPVDZHAAUKTHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O/c1-8-18-12(20-19-8)7-17-14(21)11-6-10(15)5-9-3-2-4-16-13(9)11/h2-6H,7H2,1H3,(H,17,21)(H,18,19,20).
What are the key properties of 6-chloro-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-8-carboxamide?
6-chloro-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-8-carboxamide has a molecular weight of 301.74 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-8-carboxamide is sourced from PubChem (CID 56781980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).