2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]quinoline-4-carboxamide

C16H17N7O — CID 154567019

IUPAC2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]quinoline-4-carboxamide
SMILESNC(=O)c1cc(N2CCN(c3ncn[nH]3)CC2)nc2ccccc12
InChIInChI=1S/C16H17N7O/c17-15(24)12-9-14(20-13-4-2-1-3-11(12)13)22-5-7-23(8-6-22)16-18-10-19-21-16/h1-4,9-10H,5-8H2,(H2,17,24)(H,18,19,21)
InChIKeySMKRSCJYLHQZJG-UHFFFAOYSA-N
MW323.36 g/mol
LogP0.78
Rot. Bonds3

About 2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]quinoline-4-carboxamide

2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]quinoline-4-carboxamide (PubChem CID 154567019) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]quinoline-4-carboxamide
PubChem CID154567019
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]quinoline-4-carboxamide
SMILESNC(=O)c1cc(N2CCN(c3ncn[nH]3)CC2)nc2ccccc12
InChIInChI=1S/C16H17N7O/c17-15(24)12-9-14(20-13-4-2-1-3-11(12)13)22-5-7-23(8-6-22)16-18-10-19-21-16/h1-4,9-10H,5-8H2,(H2,17,24)(H,18,19,21)
InChIKeySMKRSCJYLHQZJG-UHFFFAOYSA-N
XLogP0.78
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-piperidin-1-ylquinoline-4-carboxamide
CID 22481833
2-(4-benzoylpiperazin-1-yl)quinoline-4-carboxamide
CID 146039796
2-(3,5-dimethylpiperazin-1-yl)quinoline-4-carboxamide
CID 63884867
acetic acid;2-(4-piperidin-4-ylpiperidin-1-yl)quinoline-4-carboxamide
CID 163333548
2-[(3S)-3-hydroxypiperidin-1-yl]quinoline-4-carboxamide
CID 94022780
2-(4-morpholin-4-ylpiperidin-1-yl)quinoline-4-carboxamide
CID 117094553
2-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)quinoline-4-carboxamide;hydrochloride
CID 154888897
2-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]quinoline-4-carboxamide
CID 154817068
1-(4-carbamoylquinolin-2-yl)pyrrolidine-2-carboxylic acid
CID 63885030
2-(4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)quinoline-4-carboxamide
CID 146041384
methyl 5-(4-carbamoylquinolin-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 146041530
2-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)quinoline-4-carboxamide
CID 146041987

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]quinoline-4-carboxamide?
The IUPAC name of 2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]quinoline-4-carboxamide (CID 154567019) is 2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]quinoline-4-carboxamide.
What is the SMILES notation for 2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]quinoline-4-carboxamide?
The canonical SMILES for 2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]quinoline-4-carboxamide is NC(=O)c1cc(N2CCN(c3ncn[nH]3)CC2)nc2ccccc12.
What is the InChIKey of 2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]quinoline-4-carboxamide?
The InChIKey is SMKRSCJYLHQZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c17-15(24)12-9-14(20-13-4-2-1-3-11(12)13)22-5-7-23(8-6-22)16-18-10-19-21-16/h1-4,9-10H,5-8H2,(H2,17,24)(H,18,19,21).
What are the key properties of 2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]quinoline-4-carboxamide?
2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]quinoline-4-carboxamide has a molecular weight of 323.36 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]quinoline-4-carboxamide is sourced from PubChem (CID 154567019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).