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

C15H19N5O3S — CID 43066521

IUPAC(4-methylsulfonyl-1,4-diazepan-1-yl)-(1-phenyltriazol-4-yl)methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)c2cn(-c3ccccc3)nn2)CC1
InChIInChI=1S/C15H19N5O3S/c1-24(22,23)19-9-5-8-18(10-11-19)15(21)14-12-20(17-16-14)13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11H2,1H3
InChIKeyFRYLKPADXHFUJW-UHFFFAOYSA-N
MW349.42 g/mol
LogP0.37
Rot. Bonds3

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

(4-methylsulfonyl-1,4-diazepan-1-yl)-(1-phenyltriazol-4-yl)methanone (PubChem CID 43066521) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is (4-methylsulfonyl-1,4-diazepan-1-yl)-(1-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(4-methylsulfonyl-1,4-diazepan-1-yl)-(1-phenyltriazol-4-yl)methanone
PubChem CID43066521
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name(4-methylsulfonyl-1,4-diazepan-1-yl)-(1-phenyltriazol-4-yl)methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)c2cn(-c3ccccc3)nn2)CC1
InChIInChI=1S/C15H19N5O3S/c1-24(22,23)19-9-5-8-18(10-11-19)15(21)14-12-20(17-16-14)13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11H2,1H3
InChIKeyFRYLKPADXHFUJW-UHFFFAOYSA-N
XLogP0.37
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 46407910
(4-aminopiperidin-1-yl)-(1-phenyltriazol-4-yl)methanone
CID 66485052
(3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid
CID 119113549
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 46547494
[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 24667286
azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone
CID 20973782
[1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 30850391
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 52525608
(4-methylsulfonylpiperazin-1-yl)-[4-(tetrazol-1-yl)phenyl]methanone
CID 28935289
4-(1-phenyltriazole-4-carbonyl)morpholine-2-carboxylic acid
CID 119239902
(1-phenyltriazol-4-yl)-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 56913867
(2-anilinopyrimidin-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 74232162

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonyl-1,4-diazepan-1-yl)-(1-phenyltriazol-4-yl)methanone?
The IUPAC name of (4-methylsulfonyl-1,4-diazepan-1-yl)-(1-phenyltriazol-4-yl)methanone (CID 43066521) is (4-methylsulfonyl-1,4-diazepan-1-yl)-(1-phenyltriazol-4-yl)methanone.
What is the SMILES notation for (4-methylsulfonyl-1,4-diazepan-1-yl)-(1-phenyltriazol-4-yl)methanone?
The canonical SMILES for (4-methylsulfonyl-1,4-diazepan-1-yl)-(1-phenyltriazol-4-yl)methanone is CS(=O)(=O)N1CCCN(C(=O)c2cn(-c3ccccc3)nn2)CC1.
What is the InChIKey of (4-methylsulfonyl-1,4-diazepan-1-yl)-(1-phenyltriazol-4-yl)methanone?
The InChIKey is FRYLKPADXHFUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-24(22,23)19-9-5-8-18(10-11-19)15(21)14-12-20(17-16-14)13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11H2,1H3.
What are the key properties of (4-methylsulfonyl-1,4-diazepan-1-yl)-(1-phenyltriazol-4-yl)methanone?
(4-methylsulfonyl-1,4-diazepan-1-yl)-(1-phenyltriazol-4-yl)methanone has a molecular weight of 349.42 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonyl-1,4-diazepan-1-yl)-(1-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 43066521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).