2-[4-(aminomethyl)triazol-1-yl]-1-quinolin-8-ylethanone

C14H13N5O — CID 116599822

IUPAC2-[4-(aminomethyl)triazol-1-yl]-1-quinolin-8-ylethanone
SMILESNCc1cn(CC(=O)c2cccc3cccnc23)nn1
InChIInChI=1S/C14H13N5O/c15-7-11-8-19(18-17-11)9-13(20)12-5-1-3-10-4-2-6-16-14(10)12/h1-6,8H,7,9,15H2
InChIKeyQUSHVDCSXHJQQI-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.17
Rot. Bonds4

About 2-[4-(aminomethyl)triazol-1-yl]-1-quinolin-8-ylethanone

2-[4-(aminomethyl)triazol-1-yl]-1-quinolin-8-ylethanone (PubChem CID 116599822) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-1-quinolin-8-ylethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-1-quinolin-8-ylethanone
PubChem CID116599822
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-1-quinolin-8-ylethanone
SMILESNCc1cn(CC(=O)c2cccc3cccnc23)nn1
InChIInChI=1S/C14H13N5O/c15-7-11-8-19(18-17-11)9-13(20)12-5-1-3-10-4-2-6-16-14(10)12/h1-6,8H,7,9,15H2
InChIKeyQUSHVDCSXHJQQI-UHFFFAOYSA-N
XLogP1.17
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone
CID 116599735
2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone
CID 116599827
2-ethylsulfanyl-1-quinolin-8-ylethanone
CID 81220485
2-phenyl-1-quinolin-8-ylethanone
CID 10999362
2-[4-(aminomethyl)triazol-1-yl]-N-[(3-ethyl-2-pyridinyl)methyl]acetamide
CID 82738334
3,5-dimethyl-1-quinolin-8-ylhexan-1-one
CID 114201644
2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone
CID 116599865
2-[1-(aminomethyl)cyclohexyl]-1-quinolin-8-ylethanone
CID 116614423
palladium;quinoline-8-carboxylic acid
CID 174945118
2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 115459911
1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one
CID 114935482
2-(3-aminophenyl)-1-quinolin-8-ylethanone
CID 116577224

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-1-quinolin-8-ylethanone?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-1-quinolin-8-ylethanone (CID 116599822) is 2-[4-(aminomethyl)triazol-1-yl]-1-quinolin-8-ylethanone.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-1-quinolin-8-ylethanone?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-1-quinolin-8-ylethanone is NCc1cn(CC(=O)c2cccc3cccnc23)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-1-quinolin-8-ylethanone?
The InChIKey is QUSHVDCSXHJQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c15-7-11-8-19(18-17-11)9-13(20)12-5-1-3-10-4-2-6-16-14(10)12/h1-6,8H,7,9,15H2.
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-1-quinolin-8-ylethanone?
2-[4-(aminomethyl)triazol-1-yl]-1-quinolin-8-ylethanone has a molecular weight of 267.29 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-1-quinolin-8-ylethanone is sourced from PubChem (CID 116599822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).