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

C25H27N7O2 — CID 70201779

IUPAC2-(4-ethylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCC1CCC(C(=O)n2ncn(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2=O)CC1
InChIInChI=1S/C25H27N7O2/c1-2-17-7-13-20(14-8-17)24(33)32-25(34)31(16-26-32)15-18-9-11-19(12-10-18)21-5-3-4-6-22(21)23-27-29-30-28-23/h3-6,9-12,16-17,20H,2,7-8,13-15H2,1H3,(H,27,28,29,30)
InChIKeyXAEVFDUYYGBBES-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.80
Rot. Bonds6

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

2-(4-ethylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 70201779) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 2-(4-ethylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-ethylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID70201779
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name2-(4-ethylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCC1CCC(C(=O)n2ncn(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2=O)CC1
InChIInChI=1S/C25H27N7O2/c1-2-17-7-13-20(14-8-17)24(33)32-25(34)31(16-26-32)15-18-9-11-19(12-10-18)21-5-3-4-6-22(21)23-27-29-30-28-23/h3-6,9-12,16-17,20H,2,7-8,13-15H2,1H3,(H,27,28,29,30)
InChIKeyXAEVFDUYYGBBES-UHFFFAOYSA-N
XLogP3.80
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-heptylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201902
1-(cyclohexanecarbonyl)-4-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 67876393
4-but-1-enyl-1-(cyclohexanecarbonyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 67876397
4-butyl-1-(cyclohexanecarbonyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741581
2-[4-[[5-oxo-1-(3-pentylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 91392666
N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]cyclopropanecarboxamide
CID 57092504
3-(cyclohexanecarbonyl)-2-oxo-5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
CID 19741102
4-butyl-1-(cyclohexanecarbonyl)-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740453
5-ethyl-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70197312
1-propanoyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741156
2-benzoyl-5-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201352
2-benzoyl-5-[(E)-but-1-enyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70200607

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-ethylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 70201779) is 2-(4-ethylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-ethylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-ethylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCC1CCC(C(=O)n2ncn(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2=O)CC1.
What is the InChIKey of 2-(4-ethylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is XAEVFDUYYGBBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-2-17-7-13-20(14-8-17)24(33)32-25(34)31(16-26-32)15-18-9-11-19(12-10-18)21-5-3-4-6-22(21)23-27-29-30-28-23/h3-6,9-12,16-17,20H,2,7-8,13-15H2,1H3,(H,27,28,29,30).
What are the key properties of 2-(4-ethylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
2-(4-ethylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 457.54 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 70201779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).