1-[(4-azidophenyl)methyl]-4,5,6,7-tetrahydrobenzotriazole

C13H14N6 — CID 138975522

IUPAC1-[(4-azidophenyl)methyl]-4,5,6,7-tetrahydrobenzotriazole
SMILES[N-]=[N+]=Nc1ccc(Cn2nnc3c2CCCC3)cc1
InChIInChI=1S/C13H14N6/c14-17-15-11-7-5-10(6-8-11)9-19-13-4-2-1-3-12(13)16-18-19/h5-8H,1-4,9H2
InChIKeyLRSOYWYXAIMXNF-UHFFFAOYSA-N
MW254.30 g/mol
LogP3.15
Rot. Bonds3

About 1-[(4-azidophenyl)methyl]-4,5,6,7-tetrahydrobenzotriazole

1-[(4-azidophenyl)methyl]-4,5,6,7-tetrahydrobenzotriazole (PubChem CID 138975522) has the molecular formula C13H14N6 and a molecular weight of 254.30 g/mol. Its IUPAC name is 1-[(4-azidophenyl)methyl]-4,5,6,7-tetrahydrobenzotriazole.

Molecular Properties

Compound Name1-[(4-azidophenyl)methyl]-4,5,6,7-tetrahydrobenzotriazole
PubChem CID138975522
Molecular FormulaC13H14N6
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name1-[(4-azidophenyl)methyl]-4,5,6,7-tetrahydrobenzotriazole
SMILES[N-]=[N+]=Nc1ccc(Cn2nnc3c2CCCC3)cc1
InChIInChI=1S/C13H14N6/c14-17-15-11-7-5-10(6-8-11)9-19-13-4-2-1-3-12(13)16-18-19/h5-8H,1-4,9H2
InChIKeyLRSOYWYXAIMXNF-UHFFFAOYSA-N
XLogP3.15
TPSA79.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
CID 122379886
2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid
CID 82222640
3-[2-(azidomethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
CID 138975858
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-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[d]triazol-4-one
CID 162407984
[4-[(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)methyl]phenyl]methanamine
CID 82222715
1-[2-(4-azidophenoxy)ethyl]azepane
CID 150834626
1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 169325956
3-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
CID 13110863
N-(4-azidophenyl)methanimine
CID 118548766
1-azido-4-(18F)fluorobenzene
CID 15186747

Frequently Asked Questions

What is the IUPAC name of 1-[(4-azidophenyl)methyl]-4,5,6,7-tetrahydrobenzotriazole?
The IUPAC name of 1-[(4-azidophenyl)methyl]-4,5,6,7-tetrahydrobenzotriazole (CID 138975522) is 1-[(4-azidophenyl)methyl]-4,5,6,7-tetrahydrobenzotriazole.
What is the SMILES notation for 1-[(4-azidophenyl)methyl]-4,5,6,7-tetrahydrobenzotriazole?
The canonical SMILES for 1-[(4-azidophenyl)methyl]-4,5,6,7-tetrahydrobenzotriazole is [N-]=[N+]=Nc1ccc(Cn2nnc3c2CCCC3)cc1.
What is the InChIKey of 1-[(4-azidophenyl)methyl]-4,5,6,7-tetrahydrobenzotriazole?
The InChIKey is LRSOYWYXAIMXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6/c14-17-15-11-7-5-10(6-8-11)9-19-13-4-2-1-3-12(13)16-18-19/h5-8H,1-4,9H2.
What are the key properties of 1-[(4-azidophenyl)methyl]-4,5,6,7-tetrahydrobenzotriazole?
1-[(4-azidophenyl)methyl]-4,5,6,7-tetrahydrobenzotriazole has a molecular weight of 254.30 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-azidophenyl)methyl]-4,5,6,7-tetrahydrobenzotriazole is sourced from PubChem (CID 138975522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).