(3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone

C18H23N5O — CID 119874115

IUPAC(3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
SMILESNc1cccc(C(=O)N2CCCCC2c2nnc3n2CCCC3)c1
InChIInChI=1S/C18H23N5O/c19-14-7-5-6-13(12-14)18(24)22-10-3-1-8-15(22)17-21-20-16-9-2-4-11-23(16)17/h5-7,12,15H,1-4,8-11,19H2
InChIKeyCEGZFQQJWIKMLR-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.56
Rot. Bonds2

About (3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone

(3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 119874115) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is (3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
PubChem CID119874115
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name(3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
SMILESNc1cccc(C(=O)N2CCCCC2c2nnc3n2CCCC3)c1
InChIInChI=1S/C18H23N5O/c19-14-7-5-6-13(12-14)18(24)22-10-3-1-8-15(22)17-21-20-16-9-2-4-11-23(16)17/h5-7,12,15H,1-4,8-11,19H2
InChIKeyCEGZFQQJWIKMLR-UHFFFAOYSA-N
XLogP2.56
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2,3-dimethylquinoxalin-6-yl)-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 51938561
1-methyl-4-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 94098635
(2S)-N-[3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 51938598
(2S)-N-[3-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 51938596
6-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 86921806
(2,5-difluorophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 75376856
5-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 95152580
(2-chloro-4-fluorophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 126795499
(2-chloro-4-fluorophenyl)-[(2S)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 99818328
(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-[(2R)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 95833927
(3-aminophenyl)-(2-methylpiperidin-1-yl)methanone;hydrochloride
CID 119676366
4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 42897346

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone (CID 119874115) is (3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone is Nc1cccc(C(=O)N2CCCCC2c2nnc3n2CCCC3)c1.
What is the InChIKey of (3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is CEGZFQQJWIKMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c19-14-7-5-6-13(12-14)18(24)22-10-3-1-8-15(22)17-21-20-16-9-2-4-11-23(16)17/h5-7,12,15H,1-4,8-11,19H2.
What are the key properties of (3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
(3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 325.42 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 119874115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).