[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-(2-phenyltriazol-4-yl)methanone

C16H16N6O3S — CID 91814576

IUPAC[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-(2-phenyltriazol-4-yl)methanone
SMILESCn1ccnc1S(=O)(=O)C1CN(C(=O)c2cnn(-c3ccccc3)n2)C1
InChIInChI=1S/C16H16N6O3S/c1-20-8-7-17-16(20)26(24,25)13-10-21(11-13)15(23)14-9-18-22(19-14)12-5-3-2-4-6-12/h2-9,13H,10-11H2,1H3
InChIKeyJTUXDGFNRQKZPE-UHFFFAOYSA-N
MW372.41 g/mol
LogP0.30
Rot. Bonds4

About [3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-(2-phenyltriazol-4-yl)methanone

[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-(2-phenyltriazol-4-yl)methanone (PubChem CID 91814576) has the molecular formula C16H16N6O3S and a molecular weight of 372.41 g/mol. Its IUPAC name is [3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-(2-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-(2-phenyltriazol-4-yl)methanone
PubChem CID91814576
Molecular FormulaC16H16N6O3S
Molecular Weight372.41 g/mol
Exact Mass372.10
IUPAC Name[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-(2-phenyltriazol-4-yl)methanone
SMILESCn1ccnc1S(=O)(=O)C1CN(C(=O)c2cnn(-c3ccccc3)n2)C1
InChIInChI=1S/C16H16N6O3S/c1-20-8-7-17-16(20)26(24,25)13-10-21(11-13)15(23)14-9-18-22(19-14)12-5-3-2-4-6-12/h2-9,13H,10-11H2,1H3
InChIKeyJTUXDGFNRQKZPE-UHFFFAOYSA-N
XLogP0.30
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-Imidazol-1-ylpiperidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 53601791
N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
CID 56909101
5-({[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)-2-phenyl-2H-1,2,3-triazole-4-carboxamide
CID 1242575
1-(2-fluorophenyl)-5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carboxamide
CID 46971003
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfonyl]imidazole-4-carboxamide
CID 71117424
2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide
CID 71117576
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)imidazole-4-carboxamide
CID 71117801
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-propan-2-ylsulfanylimidazole-4-carboxamide
CID 123861881
N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide
CID 51266164
[4-(1,1-Dioxothiolan-3-yl)piperazin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone
CID 55385315
[3-(4-Fluorophenyl)-2-methylsulfanylimidazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56572424
N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylsulfanyl-N-propylimidazole-4-carboxamide
CID 60378005

Frequently Asked Questions

What is the IUPAC name of [3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The IUPAC name of [3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-(2-phenyltriazol-4-yl)methanone (CID 91814576) is [3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-(2-phenyltriazol-4-yl)methanone.
What is the SMILES notation for [3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The canonical SMILES for [3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-(2-phenyltriazol-4-yl)methanone is Cn1ccnc1S(=O)(=O)C1CN(C(=O)c2cnn(-c3ccccc3)n2)C1.
What is the InChIKey of [3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The InChIKey is JTUXDGFNRQKZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3S/c1-20-8-7-17-16(20)26(24,25)13-10-21(11-13)15(23)14-9-18-22(19-14)12-5-3-2-4-6-12/h2-9,13H,10-11H2,1H3.
What are the key properties of [3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-(2-phenyltriazol-4-yl)methanone has a molecular weight of 372.41 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-(2-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 91814576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).