3-cyclohexyloxy-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole

C21H23N3O2 — CID 71521029

IUPAC3-cyclohexyloxy-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
SMILESc1ccc(OCc2nnc(OC3CCCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H23N3O2/c1-4-10-17(11-5-1)24-20(16-25-18-12-6-2-7-13-18)22-23-21(24)26-19-14-8-3-9-15-19/h1-2,4-7,10-13,19H,3,8-9,14-16H2
InChIKeyBFCMRCLYIDGNMJ-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.56
Rot. Bonds6

About 3-cyclohexyloxy-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole

3-cyclohexyloxy-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole (PubChem CID 71521029) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-cyclohexyloxy-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexyloxy-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
PubChem CID71521029
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-cyclohexyloxy-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
SMILESc1ccc(OCc2nnc(OC3CCCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H23N3O2/c1-4-10-17(11-5-1)24-20(16-25-18-12-6-2-7-13-18)22-23-21(24)26-19-14-8-3-9-15-19/h1-2,4-7,10-13,19H,3,8-9,14-16H2
InChIKeyBFCMRCLYIDGNMJ-UHFFFAOYSA-N
XLogP4.56
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-((5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 373871
3-(Benzylthio)-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole
CID 1162727
1-[3-[4-(3,5-Dimethyl-1,2,4-triazol-4-yl)phenoxy]propyl]piperidine
CID 90654501
2-(5-Phenoxymethyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-propionic acid
CID 3144281
2-[4-(2-Ethoxy-phenyl)-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 653234
2-{[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665942
2-{[4-(4-methoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 666191
3-(4-Ethoxy-phenyl)-4,5-diphenyl-4H-[1,2,4]triazole
CID 798145
4-(4-ethoxyphenyl)-3,5-diphenyl-4H-1,2,4-triazole
CID 798454
3-{[2-(4-methoxyphenoxy)ethyl]thio}-5-methyl-4-phenyl-4H-1,2,4-triazole
CID 1781520
3-{[2-(2-methoxyphenoxy)ethyl]sulfanyl}-5-methyl-4-phenyl-4H-1,2,4-triazole
CID 1815824
5-(Phenoxymethyl)-1-phenyltetrazole
CID 2969379

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyloxy-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-cyclohexyloxy-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole (CID 71521029) is 3-cyclohexyloxy-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexyloxy-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-cyclohexyloxy-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole is c1ccc(OCc2nnc(OC3CCCCC3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-cyclohexyloxy-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The InChIKey is BFCMRCLYIDGNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-4-10-17(11-5-1)24-20(16-25-18-12-6-2-7-13-18)22-23-21(24)26-19-14-8-3-9-15-19/h1-2,4-7,10-13,19H,3,8-9,14-16H2.
What are the key properties of 3-cyclohexyloxy-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
3-cyclohexyloxy-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole has a molecular weight of 349.43 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyloxy-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 71521029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).