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

C13H15N3 — CID 13110863

IUPAC3-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
SMILESc1ccc(-n2nnc3c2CCCCC3)cc1
InChIInChI=1S/C13H15N3/c1-3-7-11(8-4-1)16-13-10-6-2-5-9-12(13)14-15-16/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyGPOBXZAXQQDEDQ-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.54
Rot. Bonds1

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

3-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole (PubChem CID 13110863) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole.

Molecular Properties

Compound Name3-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
PubChem CID13110863
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name3-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
SMILESc1ccc(-n2nnc3c2CCCCC3)cc1
InChIInChI=1S/C13H15N3/c1-3-7-11(8-4-1)16-13-10-6-2-5-9-12(13)14-15-16/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyGPOBXZAXQQDEDQ-UHFFFAOYSA-N
XLogP2.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromophenyl)-4,5,6,7-tetrahydrobenzotriazole
CID 121003671
3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid
CID 82222664
5-methyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine;dihydrochloride
CID 2872006
3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
CID 122379886
5-ethyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 920235
3-phenyl-4,5,6,7-tetrahydrobenzotriazol-4-amine
CID 115058116
3-[2-(azidomethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
CID 138975858
6-methyl-3-phenyl-4,8-dihydrooxepino[3,4-d]triazole
CID 10680805
1-phenyl-5-(1-pyrimidin-2-ylethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 154770298
ethane;bis(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole)
CID 162053604
1-[(1-phenyltetrazol-5-yl)methyl]azepane
CID 47010715
ethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
CID 160943184

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole?
The IUPAC name of 3-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole (CID 13110863) is 3-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole.
What is the SMILES notation for 3-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole?
The canonical SMILES for 3-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole is c1ccc(-n2nnc3c2CCCCC3)cc1.
What is the InChIKey of 3-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole?
The InChIKey is GPOBXZAXQQDEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-3-7-11(8-4-1)16-13-10-6-2-5-9-12(13)14-15-16/h1,3-4,7-8H,2,5-6,9-10H2.
What are the key properties of 3-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole?
3-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole has a molecular weight of 213.28 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole is sourced from PubChem (CID 13110863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).