(3-but-2-ynylcyclohexyl)-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]methanone

C27H27N7O — CID 54489031

IUPAC(3-but-2-ynylcyclohexyl)-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]methanone
SMILESCC#CCC1CCCC(C(=O)c2n[nH]c(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)n2)C1
InChIInChI=1S/C27H27N7O/c1-2-3-7-18-8-6-9-21(16-18)25(35)27-28-24(29-30-27)17-19-12-14-20(15-13-19)22-10-4-5-11-23(22)26-31-33-34-32-26/h4-5,10-15,18,21H,6-9,16-17H2,1H3,(H,28,29,30)(H,31,32,33,34)
InChIKeyXUKSCTNZUDLFRX-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.65
Rot. Bonds7

About (3-but-2-ynylcyclohexyl)-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]methanone

(3-but-2-ynylcyclohexyl)-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]methanone (PubChem CID 54489031) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is (3-but-2-ynylcyclohexyl)-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name(3-but-2-ynylcyclohexyl)-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]methanone
PubChem CID54489031
Molecular FormulaC27H27N7O
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC Name(3-but-2-ynylcyclohexyl)-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]methanone
SMILESCC#CCC1CCCC(C(=O)c2n[nH]c(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)n2)C1
InChIInChI=1S/C27H27N7O/c1-2-3-7-18-8-6-9-21(16-18)25(35)27-28-24(29-30-27)17-19-12-14-20(15-13-19)22-10-4-5-11-23(22)26-31-33-34-32-26/h4-5,10-15,18,21H,6-9,16-17H2,1H3,(H,28,29,30)(H,31,32,33,34)
InChIKeyXUKSCTNZUDLFRX-UHFFFAOYSA-N
XLogP4.65
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[3-[3-(3-methylbutyl)cyclohexanecarbonyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]benzoic acid
CID 54367326
5-but-2-ynyl-2-(cyclohexylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199728
1-cyclohexyl-N-cyclopentyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67918107
N-cyclohexyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917788
1-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19749794
4,4-dimethyl-3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentanethial
CID 54390075
(3-pentylcyclohexyl)-[1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]methanone
CID 54529279
5-[2-[4-[(2-but-2-ynyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750469
3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]heptanethial
CID 54128262
5-[2-[4-[(5-but-2-ynyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19904170
N,1-di(propan-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917420
3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]octanethial
CID 54527271

Frequently Asked Questions

What is the IUPAC name of (3-but-2-ynylcyclohexyl)-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]methanone?
The IUPAC name of (3-but-2-ynylcyclohexyl)-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]methanone (CID 54489031) is (3-but-2-ynylcyclohexyl)-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for (3-but-2-ynylcyclohexyl)-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for (3-but-2-ynylcyclohexyl)-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]methanone is CC#CCC1CCCC(C(=O)c2n[nH]c(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)n2)C1.
What is the InChIKey of (3-but-2-ynylcyclohexyl)-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]methanone?
The InChIKey is XUKSCTNZUDLFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O/c1-2-3-7-18-8-6-9-21(16-18)25(35)27-28-24(29-30-27)17-19-12-14-20(15-13-19)22-10-4-5-11-23(22)26-31-33-34-32-26/h4-5,10-15,18,21H,6-9,16-17H2,1H3,(H,28,29,30)(H,31,32,33,34).
What are the key properties of (3-but-2-ynylcyclohexyl)-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]methanone?
(3-but-2-ynylcyclohexyl)-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]methanone has a molecular weight of 465.56 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-but-2-ynylcyclohexyl)-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 54489031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).