5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-cyclopropyltetrazole

C9H12ClN7 — CID 55071489

IUPAC5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-cyclopropyltetrazole
SMILESClCCc1cn(Cc2nnnn2C2CC2)nn1
InChIInChI=1S/C9H12ClN7/c10-4-3-7-5-16(14-11-7)6-9-12-13-15-17(9)8-1-2-8/h5,8H,1-4,6H2
InChIKeyNYUVGNUVUKGRQL-UHFFFAOYSA-N
MW253.70 g/mol
LogP0.43
Rot. Bonds5

About 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-cyclopropyltetrazole

5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-cyclopropyltetrazole (PubChem CID 55071489) has the molecular formula C9H12ClN7 and a molecular weight of 253.70 g/mol. Its IUPAC name is 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-cyclopropyltetrazole.

Molecular Properties

Compound Name5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-cyclopropyltetrazole
PubChem CID55071489
Molecular FormulaC9H12ClN7
Molecular Weight253.70 g/mol
Exact Mass253.08
IUPAC Name5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-cyclopropyltetrazole
SMILESClCCc1cn(Cc2nnnn2C2CC2)nn1
InChIInChI=1S/C9H12ClN7/c10-4-3-7-5-16(14-11-7)6-9-12-13-15-17(9)8-1-2-8/h5,8H,1-4,6H2
InChIKeyNYUVGNUVUKGRQL-UHFFFAOYSA-N
XLogP0.43
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-cyclopropyltetrazole?
The IUPAC name of 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-cyclopropyltetrazole (CID 55071489) is 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-cyclopropyltetrazole.
What is the SMILES notation for 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-cyclopropyltetrazole?
The canonical SMILES for 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-cyclopropyltetrazole is ClCCc1cn(Cc2nnnn2C2CC2)nn1.
What is the InChIKey of 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-cyclopropyltetrazole?
The InChIKey is NYUVGNUVUKGRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN7/c10-4-3-7-5-16(14-11-7)6-9-12-13-15-17(9)8-1-2-8/h5,8H,1-4,6H2.
What are the key properties of 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-cyclopropyltetrazole?
5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-cyclopropyltetrazole has a molecular weight of 253.70 g/mol, XLogP of 0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-cyclopropyltetrazole is sourced from PubChem (CID 55071489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).