3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole

C14H17N3 — CID 122379886

IUPAC3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
SMILESc1ccc(Cn2nnc3c2CCCCC3)cc1
InChIInChI=1S/C14H17N3/c1-3-7-12(8-4-1)11-17-14-10-6-2-5-9-13(14)15-16-17/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyIBTLMFBJMWIUGQ-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.60
Rot. Bonds2

About 3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole

3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole (PubChem CID 122379886) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole.

Molecular Properties

Compound Name3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
PubChem CID122379886
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
SMILESc1ccc(Cn2nnc3c2CCCCC3)cc1
InChIInChI=1S/C14H17N3/c1-3-7-12(8-4-1)11-17-14-10-6-2-5-9-13(14)15-16-17/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyIBTLMFBJMWIUGQ-UHFFFAOYSA-N
XLogP2.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-azidophenyl)methyl]-4,5,6,7-tetrahydrobenzotriazole
CID 138975522
2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid
CID 82222640
3-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
CID 13110863
3-[(Z)-1,3-diphenylprop-1-enyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
CID 23238476
ethyl 1-benzyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate
CID 90489688
1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole
CID 10614502
1-[(1-tert-butyltetrazol-5-yl)methyl]-4,5,6,7-tetrahydrobenzotriazole
CID 154865716
1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine
CID 58617568
1-benzyl-5-cyclohexyltriazole-4-carbonitrile
CID 82203030
1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[d]triazol-4-one
CID 162407984
1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 59836272
1-benzyl-3-[(E)-prop-1-enyl]-4,5,6,7-tetrahydroindazole
CID 143116710

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole?
The IUPAC name of 3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole (CID 122379886) is 3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole.
What is the SMILES notation for 3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole?
The canonical SMILES for 3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole is c1ccc(Cn2nnc3c2CCCCC3)cc1.
What is the InChIKey of 3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole?
The InChIKey is IBTLMFBJMWIUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-3-7-12(8-4-1)11-17-14-10-6-2-5-9-13(14)15-16-17/h1,3-4,7-8H,2,5-6,9-11H2.
What are the key properties of 3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole?
3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole has a molecular weight of 227.31 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole is sourced from PubChem (CID 122379886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).