N-(1H-1,2,4-triazol-5-yl)isoquinoline-1-carboxamide

C12H9N5O — CID 62318170

IUPACN-(1H-1,2,4-triazol-5-yl)isoquinoline-1-carboxamide
SMILESO=C(Nc1ncn[nH]1)c1nccc2ccccc12
InChIInChI=1S/C12H9N5O/c18-11(16-12-14-7-15-17-12)10-9-4-2-1-3-8(9)5-6-13-10/h1-7H,(H2,14,15,16,17,18)
InChIKeyMQFFHXTWFQFNTL-UHFFFAOYSA-N
MW239.24 g/mol
LogP1.61
Rot. Bonds2

About N-(1H-1,2,4-triazol-5-yl)isoquinoline-1-carboxamide

N-(1H-1,2,4-triazol-5-yl)isoquinoline-1-carboxamide (PubChem CID 62318170) has the molecular formula C12H9N5O and a molecular weight of 239.24 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-yl)isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-yl)isoquinoline-1-carboxamide
PubChem CID62318170
Molecular FormulaC12H9N5O
Molecular Weight239.24 g/mol
Exact Mass239.08
IUPAC NameN-(1H-1,2,4-triazol-5-yl)isoquinoline-1-carboxamide
SMILESO=C(Nc1ncn[nH]1)c1nccc2ccccc12
InChIInChI=1S/C12H9N5O/c18-11(16-12-14-7-15-17-12)10-9-4-2-1-3-8(9)5-6-13-10/h1-7H,(H2,14,15,16,17,18)
InChIKeyMQFFHXTWFQFNTL-UHFFFAOYSA-N
XLogP1.61
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butylisoquinoline-1-carboxamide
CID 62046176
N-cyanoisoquinoline-1-carboxamide
CID 79195408
N-(2,6-difluorophenyl)isoquinoline-1-carboxamide;hydrochloride
CID 162171577
1-ethyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide
CID 110501591
N-(6-fluoro-2-pyridinyl)isoquinoline-1-carboxamide
CID 104820920
N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide
CID 110851409
2-pyridin-4-yl-N-(1H-1,2,4-triazol-5-yl)quinoline-4-carboxamide
CID 30865963
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
N-[4-(4-methylphenyl)sulfonylphenyl]isoquinoline-1-carboxamide
CID 177399589
2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid
CID 66166243
N-(4-cyanobutyl)isoquinoline-1-carboxamide
CID 63296934
N-(2-benzylphenyl)isoquinoline-1-carboxamide
CID 60600275

Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-yl)isoquinoline-1-carboxamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-yl)isoquinoline-1-carboxamide (CID 62318170) is N-(1H-1,2,4-triazol-5-yl)isoquinoline-1-carboxamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-yl)isoquinoline-1-carboxamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-yl)isoquinoline-1-carboxamide is O=C(Nc1ncn[nH]1)c1nccc2ccccc12.
What is the InChIKey of N-(1H-1,2,4-triazol-5-yl)isoquinoline-1-carboxamide?
The InChIKey is MQFFHXTWFQFNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O/c18-11(16-12-14-7-15-17-12)10-9-4-2-1-3-8(9)5-6-13-10/h1-7H,(H2,14,15,16,17,18).
What are the key properties of N-(1H-1,2,4-triazol-5-yl)isoquinoline-1-carboxamide?
N-(1H-1,2,4-triazol-5-yl)isoquinoline-1-carboxamide has a molecular weight of 239.24 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-yl)isoquinoline-1-carboxamide is sourced from PubChem (CID 62318170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).