2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C13H15N5O — CID 173081049

IUPAC2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESNC(=O)C1c2ccccc2CCN1Cc1ncn[nH]1
InChIInChI=1S/C13H15N5O/c14-13(19)12-10-4-2-1-3-9(10)5-6-18(12)7-11-15-8-16-17-11/h1-4,8,12H,5-7H2,(H2,14,19)(H,15,16,17)
InChIKeyCLFCGJRNNCIVCP-UHFFFAOYSA-N
MW257.30 g/mol
LogP0.39
Rot. Bonds3

About 2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 173081049) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID173081049
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESNC(=O)C1c2ccccc2CCN1Cc1ncn[nH]1
InChIInChI=1S/C13H15N5O/c14-13(19)12-10-4-2-1-3-9(10)5-6-18(12)7-11-15-8-16-17-11/h1-4,8,12H,5-7H2,(H2,14,19)(H,15,16,17)
InChIKeyCLFCGJRNNCIVCP-UHFFFAOYSA-N
XLogP0.39
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 23333363
2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173135351
(1R)-2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95980856
2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232418
2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232682
2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 167985421
2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 116995645
(1S)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95303271
(1R)-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95618047
(1S)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95302040
2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232200
methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 120901350

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 173081049) is 2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is NC(=O)C1c2ccccc2CCN1Cc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is CLFCGJRNNCIVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c14-13(19)12-10-4-2-1-3-9(10)5-6-18(12)7-11-15-8-16-17-11/h1-4,8,12H,5-7H2,(H2,14,19)(H,15,16,17).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 257.30 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 173081049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).