5-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole

C19H26N4O2S — CID 127674473

IUPAC5-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole
SMILESO=S(=O)(CC1CCCCC1)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H26N4O2S/c24-26(25,14-15-8-3-1-4-9-15)23-13-7-12-17(23)19-20-18(21-22-19)16-10-5-2-6-11-16/h2,5-6,10-11,15,17H,1,3-4,7-9,12-14H2,(H,20,21,22)
InChIKeyIXERABCWFBFSMJ-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.52
Rot. Bonds5

About 5-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole

5-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole (PubChem CID 127674473) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 5-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole
PubChem CID127674473
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name5-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole
SMILESO=S(=O)(CC1CCCCC1)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H26N4O2S/c24-26(25,14-15-8-3-1-4-9-15)23-13-7-12-17(23)19-20-18(21-22-19)16-10-5-2-6-11-16/h2,5-6,10-11,15,17H,1,3-4,7-9,12-14H2,(H,20,21,22)
InChIKeyIXERABCWFBFSMJ-UHFFFAOYSA-N
XLogP3.52
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole?
The IUPAC name of 5-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole (CID 127674473) is 5-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole is O=S(=O)(CC1CCCCC1)N1CCCC1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 5-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole?
The InChIKey is IXERABCWFBFSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c24-26(25,14-15-8-3-1-4-9-15)23-13-7-12-17(23)19-20-18(21-22-19)16-10-5-2-6-11-16/h2,5-6,10-11,15,17H,1,3-4,7-9,12-14H2,(H,20,21,22).
What are the key properties of 5-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole?
5-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole has a molecular weight of 374.51 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 127674473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).