1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide

C14H12ClN5O — CID 106766221

IUPAC1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide
SMILESO=C(NCCc1ncn[nH]1)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C14H12ClN5O/c15-13-10-4-2-1-3-9(10)11(7-17-13)14(21)16-6-5-12-18-8-19-20-12/h1-4,7-8H,5-6H2,(H,16,21)(H,18,19,20)
InChIKeyDYZHGHDXKANLGB-UHFFFAOYSA-N
MW301.74 g/mol
LogP1.98
Rot. Bonds4

About 1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide

1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide (PubChem CID 106766221) has the molecular formula C14H12ClN5O and a molecular weight of 301.74 g/mol. Its IUPAC name is 1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide
PubChem CID106766221
Molecular FormulaC14H12ClN5O
Molecular Weight301.74 g/mol
Exact Mass301.07
IUPAC Name1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide
SMILESO=C(NCCc1ncn[nH]1)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C14H12ClN5O/c15-13-10-4-2-1-3-9(10)11(7-17-13)14(21)16-6-5-12-18-8-19-20-12/h1-4,7-8H,5-6H2,(H,16,21)(H,18,19,20)
InChIKeyDYZHGHDXKANLGB-UHFFFAOYSA-N
XLogP1.98
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide
CID 106765961
1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide
CID 106766100
1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide
CID 106766059
1-chloro-N-(3,3-dimethylbutyl)isoquinoline-4-carboxamide
CID 106766411
5-amino-2-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64517582
1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide
CID 106766195
1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
CID 106766302
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64545677
2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 115931273
methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate
CID 106766075
2-fluoro-6-hydroxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 104919903
ethyl 3-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate
CID 106766130

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide (CID 106766221) is 1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide is O=C(NCCc1ncn[nH]1)c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide?
The InChIKey is DYZHGHDXKANLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O/c15-13-10-4-2-1-3-9(10)11(7-17-13)14(21)16-6-5-12-18-8-19-20-12/h1-4,7-8H,5-6H2,(H,16,21)(H,18,19,20).
What are the key properties of 1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide?
1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide has a molecular weight of 301.74 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 106766221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).