1-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]tetrazole

C9H14ClN7 — CID 62400823

IUPAC1-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]tetrazole
SMILESCCCCn1nnnc1Cn1cc(CCl)nn1
InChIInChI=1S/C9H14ClN7/c1-2-3-4-17-9(12-13-15-17)7-16-6-8(5-10)11-14-16/h6H,2-5,7H2,1H3
InChIKeyMKDVPOVNBAUVBJ-UHFFFAOYSA-N
MW255.71 g/mol
LogP0.85
Rot. Bonds6

About 1-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]tetrazole

1-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]tetrazole (PubChem CID 62400823) has the molecular formula C9H14ClN7 and a molecular weight of 255.71 g/mol. Its IUPAC name is 1-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]tetrazole.

Molecular Properties

Compound Name1-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]tetrazole
PubChem CID62400823
Molecular FormulaC9H14ClN7
Molecular Weight255.71 g/mol
Exact Mass255.10
IUPAC Name1-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]tetrazole
SMILESCCCCn1nnnc1Cn1cc(CCl)nn1
InChIInChI=1S/C9H14ClN7/c1-2-3-4-17-9(12-13-15-17)7-16-6-8(5-10)11-14-16/h6H,2-5,7H2,1H3
InChIKeyMKDVPOVNBAUVBJ-UHFFFAOYSA-N
XLogP0.85
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]tetrazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]tetrazole?
The IUPAC name of 1-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]tetrazole (CID 62400823) is 1-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]tetrazole.
What is the SMILES notation for 1-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]tetrazole?
The canonical SMILES for 1-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]tetrazole is CCCCn1nnnc1Cn1cc(CCl)nn1.
What is the InChIKey of 1-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]tetrazole?
The InChIKey is MKDVPOVNBAUVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN7/c1-2-3-4-17-9(12-13-15-17)7-16-6-8(5-10)11-14-16/h6H,2-5,7H2,1H3.
What are the key properties of 1-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]tetrazole?
1-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]tetrazole has a molecular weight of 255.71 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]tetrazole is sourced from PubChem (CID 62400823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).