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

C16H17N5O — CID 95279293

IUPAC2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
SMILESCc1cc(C(=O)N[C@@H](C)c2nncn2C)c2ccccc2n1
InChIInChI=1S/C16H17N5O/c1-10-8-13(12-6-4-5-7-14(12)18-10)16(22)19-11(2)15-20-17-9-21(15)3/h4-9,11H,1-3H3,(H,19,22)/t11-/m0/s1
InChIKeySMLWTIHQCGOZKD-NSHDSACASA-N
MW295.35 g/mol
LogP2.16
Rot. Bonds3

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

2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide (PubChem CID 95279293) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
PubChem CID95279293
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
SMILESCc1cc(C(=O)N[C@@H](C)c2nncn2C)c2ccccc2n1
InChIInChI=1S/C16H17N5O/c1-10-8-13(12-6-4-5-7-14(12)18-10)16(22)19-11(2)15-20-17-9-21(15)3/h4-9,11H,1-3H3,(H,19,22)/t11-/m0/s1
InChIKeySMLWTIHQCGOZKD-NSHDSACASA-N
XLogP2.16
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid
CID 60941368
2,6-dimethyl-N-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
CID 95129499
2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 54878197
N-(4-aminobutan-2-yl)-2-methylquinoline-4-carboxamide
CID 62094391
N-(1-amino-1-sulfanylidenepropan-2-yl)-2-methylquinoline-4-carboxamide
CID 61121065
N-[1-(2-methoxyphenyl)ethyl]-2-methylquinoline-4-carboxamide
CID 4883107
N-(1-cyanoethyl)-2-methylquinoline-4-carboxamide
CID 61119261
2-methyl-N-(5-methylhexan-2-yl)quinoline-4-carboxamide
CID 4877911
2-chloro-6-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4-carboxamide
CID 114219490
2-fluoro-5-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 55083285
2-chloro-5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 106501729
2,3-difluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62659999

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide?
The IUPAC name of 2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide (CID 95279293) is 2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide?
The canonical SMILES for 2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide is Cc1cc(C(=O)N[C@@H](C)c2nncn2C)c2ccccc2n1.
What is the InChIKey of 2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide?
The InChIKey is SMLWTIHQCGOZKD-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N5O/c1-10-8-13(12-6-4-5-7-14(12)18-10)16(22)19-11(2)15-20-17-9-21(15)3/h4-9,11H,1-3H3,(H,19,22)/t11-/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide?
2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide has a molecular weight of 295.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide is sourced from PubChem (CID 95279293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).