3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

C14H16N4O — CID 110203793

IUPAC3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
SMILESNC(=O)C1CCCCc2nnc(-c3ccccc3)n21
InChIInChI=1S/C14H16N4O/c15-13(19)11-8-4-5-9-12-16-17-14(18(11)12)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H2,15,19)
InChIKeyPQSNPOXWAZSMRA-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.70
Rot. Bonds2

About 3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide (PubChem CID 110203793) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide.

Molecular Properties

Compound Name3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
PubChem CID110203793
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
SMILESNC(=O)C1CCCCc2nnc(-c3ccccc3)n21
InChIInChI=1S/C14H16N4O/c15-13(19)11-8-4-5-9-12-16-17-14(18(11)12)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H2,15,19)
InChIKeyPQSNPOXWAZSMRA-UHFFFAOYSA-N
XLogP1.70
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-3-phenyl-N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
CID 164633804
3-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
CID 117149418
3-(2-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
CID 117149432
4-cyclobutyl-3,5-diphenyl-1,2,4-triazole
CID 10612456
3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-amine
CID 117150421
3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 12764913
5-methyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117150420
N-cyclopropyl-3-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 118740493
3-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-ol
CID 117150439
(1-hydroxycyclopentyl)-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 175646082
1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopropane-1-carboxamide
CID 175644040
(5-methylpyrazin-2-yl)-[(2R,6R)-12-phenyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone
CID 92563042

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide?
The IUPAC name of 3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide (CID 110203793) is 3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide.
What is the SMILES notation for 3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide?
The canonical SMILES for 3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide is NC(=O)C1CCCCc2nnc(-c3ccccc3)n21.
What is the InChIKey of 3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide?
The InChIKey is PQSNPOXWAZSMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c15-13(19)11-8-4-5-9-12-16-17-14(18(11)12)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H2,15,19).
What are the key properties of 3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide?
3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide has a molecular weight of 256.31 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide is sourced from PubChem (CID 110203793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).