(3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C12H13N5O — CID 62806978

IUPAC(3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESNc1n[nH]c(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C12H13N5O/c13-12-14-10(15-16-12)11(18)17-6-5-8-3-1-2-4-9(8)7-17/h1-4H,5-7H2,(H3,13,14,15,16)
InChIKeyATRCBTHSUSUXFL-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.59
Rot. Bonds1

About (3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

(3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 62806978) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is (3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID62806978
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name(3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESNc1n[nH]c(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C12H13N5O/c13-12-14-10(15-16-12)11(18)17-6-5-8-3-1-2-4-9(8)7-17/h1-4H,5-7H2,(H3,13,14,15,16)
InChIKeyATRCBTHSUSUXFL-UHFFFAOYSA-N
XLogP0.59
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136832021
(3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 62792111
(3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 62808586
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-1H-pyrazol-3-yl)methanone
CID 20918269
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
(5-amino-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 81319420
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone
CID 110691665
3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 7694246
(5-aminothiadiazol-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 117214807
3,4-dihydro-1H-isoquinolin-2-yl-(6-hydrazinyl-2-pyridinyl)methanone
CID 62248838
[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109096664
(2,6-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 890837

Frequently Asked Questions

What is the IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 62806978) is (3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Nc1n[nH]c(C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of (3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is ATRCBTHSUSUXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c13-12-14-10(15-16-12)11(18)17-6-5-8-3-1-2-4-9(8)7-17/h1-4H,5-7H2,(H3,13,14,15,16).
What are the key properties of (3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 243.27 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 62806978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).