1,4-diazepan-1-yl-(2-phenyltriazol-4-yl)methanone

C14H17N5O — CID 28774472

IUPAC1,4-diazepan-1-yl-(2-phenyltriazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)n1)N1CCCNCC1
InChIInChI=1S/C14H17N5O/c20-14(18-9-4-7-15-8-10-18)13-11-16-19(17-13)12-5-2-1-3-6-12/h1-3,5-6,11,15H,4,7-10H2
InChIKeyDFQOIPAUKZSFDS-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.70
Rot. Bonds2

About 1,4-diazepan-1-yl-(2-phenyltriazol-4-yl)methanone

1,4-diazepan-1-yl-(2-phenyltriazol-4-yl)methanone (PubChem CID 28774472) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(2-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(2-phenyltriazol-4-yl)methanone
PubChem CID28774472
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name1,4-diazepan-1-yl-(2-phenyltriazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)n1)N1CCCNCC1
InChIInChI=1S/C14H17N5O/c20-14(18-9-4-7-15-8-10-18)13-11-16-19(17-13)12-5-2-1-3-6-12/h1-3,5-6,11,15H,4,7-10H2
InChIKeyDFQOIPAUKZSFDS-UHFFFAOYSA-N
XLogP0.70
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-phenyltriazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995171
1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone
CID 28742263
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 120660181
(3-hydroxyazetidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 55178970
6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
CID 61402777
[4-(3-chlorophenyl)piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 51176610
(4-benzylpiperidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 110702375
1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63006198
[(3R)-3-aminopyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 119412778
(4-ethoxypiperidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 56817705
(3S)-3-methyl-1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 125133768
[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 119103853

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(2-phenyltriazol-4-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(2-phenyltriazol-4-yl)methanone (CID 28774472) is 1,4-diazepan-1-yl-(2-phenyltriazol-4-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(2-phenyltriazol-4-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(2-phenyltriazol-4-yl)methanone is O=C(c1cnn(-c2ccccc2)n1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(2-phenyltriazol-4-yl)methanone?
The InChIKey is DFQOIPAUKZSFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c20-14(18-9-4-7-15-8-10-18)13-11-16-19(17-13)12-5-2-1-3-6-12/h1-3,5-6,11,15H,4,7-10H2.
What are the key properties of 1,4-diazepan-1-yl-(2-phenyltriazol-4-yl)methanone?
1,4-diazepan-1-yl-(2-phenyltriazol-4-yl)methanone has a molecular weight of 271.32 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(2-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 28774472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).