N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

C14H17N5O — CID 65262599

IUPACN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
SMILESO=C(NCCc1ncn[nH]1)C1CNCc2ccccc21
InChIInChI=1S/C14H17N5O/c20-14(16-6-5-13-17-9-18-19-13)12-8-15-7-10-3-1-2-4-11(10)12/h1-4,9,12,15H,5-8H2,(H,16,20)(H,17,18,19)
InChIKeyNKLBOCATJNTPMF-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.35
Rot. Bonds4

About N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide (PubChem CID 65262599) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
PubChem CID65262599
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
SMILESO=C(NCCc1ncn[nH]1)C1CNCc2ccccc21
InChIInChI=1S/C14H17N5O/c20-14(16-6-5-13-17-9-18-19-13)12-8-15-7-10-3-1-2-4-11(10)12/h1-4,9,12,15H,5-8H2,(H,16,20)(H,17,18,19)
InChIKeyNKLBOCATJNTPMF-UHFFFAOYSA-N
XLogP0.35
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-thiophen-2-ylethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260690
N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260988
2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)ethyl carbamate
CID 83210191
N-(5-amino-5-oxopentyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 106236142
N-[3-(cyclopropylamino)-3-oxopropyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 79377587
N-(3-cyclopentylpropyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 106011603
N-prop-2-ynyl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260647
2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 64531607
N-(3-amino-2-hydroxy-3-oxopropyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 106175930
N-[(1-hydroxycyclopentyl)methyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65262406
N-(2,2-dimethylbutyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 103461461
N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260981

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide (CID 65262599) is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide is O=C(NCCc1ncn[nH]1)C1CNCc2ccccc21.
What is the InChIKey of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The InChIKey is NKLBOCATJNTPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c20-14(16-6-5-13-17-9-18-19-13)12-8-15-7-10-3-1-2-4-11(10)12/h1-4,9,12,15H,5-8H2,(H,16,20)(H,17,18,19).
What are the key properties of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide has a molecular weight of 271.32 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide is sourced from PubChem (CID 65262599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).