5-butyl-2-cyclopentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

C25H29N7O — CID 14956781

IUPAC5-butyl-2-cyclopentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(C2CCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H29N7O/c1-2-3-12-23-28-32(20-8-4-5-9-20)25(33)31(23)17-18-13-15-19(16-14-18)21-10-6-7-11-22(21)24-26-29-30-27-24/h6-7,10-11,13-16,20H,2-5,8-9,12,17H2,1H3,(H,26,27,29,30)
InChIKeyQIXCWNRRLORUTR-UHFFFAOYSA-N
MW443.56 g/mol
LogP4.40
Rot. Bonds8

About 5-butyl-2-cyclopentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

5-butyl-2-cyclopentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 14956781) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 5-butyl-2-cyclopentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-2-cyclopentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID14956781
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name5-butyl-2-cyclopentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(C2CCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H29N7O/c1-2-3-12-23-28-32(20-8-4-5-9-20)25(33)31(23)17-18-13-15-19(16-14-18)21-10-6-7-11-22(21)24-26-29-30-27-24/h6-7,10-11,13-16,20H,2-5,8-9,12,17H2,1H3,(H,26,27,29,30)
InChIKeyQIXCWNRRLORUTR-UHFFFAOYSA-N
XLogP4.40
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-butyl-2-cyclopentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

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CID 3749
SC 51316
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1,4-dibutyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 9954408
5-butyl-2-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10140613
5-butyl-2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10160805
methyl 5-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]pentanoate
CID 14951067
Irbesartan hydrochloride
CID 11568906
2-butan-2-yl-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 9845644
2-(2-hydroxyethyl)-5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 9982165
5-butyl-2-tert-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10113613
5-butyl-2-(2-cyclohexylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10140958
5-butyl-2-octyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-cyclopentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-2-cyclopentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 14956781) is 5-butyl-2-cyclopentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-butyl-2-cyclopentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-2-cyclopentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCCCc1nn(C2CCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-butyl-2-cyclopentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is QIXCWNRRLORUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-2-3-12-23-28-32(20-8-4-5-9-20)25(33)31(23)17-18-13-15-19(16-14-18)21-10-6-7-11-22(21)24-26-29-30-27-24/h6-7,10-11,13-16,20H,2-5,8-9,12,17H2,1H3,(H,26,27,29,30).
What are the key properties of 5-butyl-2-cyclopentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
5-butyl-2-cyclopentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 443.56 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-cyclopentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 14956781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).