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

C9H14ClN7 — CID 62399720

IUPAC5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-propyltetrazole
SMILESCCCn1nnnc1Cn1cc(CCCl)nn1
InChIInChI=1S/C9H14ClN7/c1-2-5-17-9(12-13-15-17)7-16-6-8(3-4-10)11-14-16/h6H,2-5,7H2,1H3
InChIKeyZIKLDEJTDMVYJO-UHFFFAOYSA-N
MW255.71 g/mol
LogP0.50
Rot. Bonds6

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

5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-propyltetrazole (PubChem CID 62399720) has the molecular formula C9H14ClN7 and a molecular weight of 255.71 g/mol. Its IUPAC name is 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-propyltetrazole.

Molecular Properties

Compound Name5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-propyltetrazole
PubChem CID62399720
Molecular FormulaC9H14ClN7
Molecular Weight255.71 g/mol
Exact Mass255.10
IUPAC Name5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-propyltetrazole
SMILESCCCn1nnnc1Cn1cc(CCCl)nn1
InChIInChI=1S/C9H14ClN7/c1-2-5-17-9(12-13-15-17)7-16-6-8(3-4-10)11-14-16/h6H,2-5,7H2,1H3
InChIKeyZIKLDEJTDMVYJO-UHFFFAOYSA-N
XLogP0.50
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 ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(2-Chloroethyl)triazol-1-yl]methyl]-1-cyclopropyltetrazole
CID 55071489
5-[[4-(2-Bromoethyl)triazol-1-yl]methyl]-1-butyltetrazole
CID 55071637
5-[[4-(2-Bromoethyl)triazol-1-yl]methyl]-1-propyltetrazole
CID 55071684
5-[[4-(Chloromethyl)triazol-1-yl]methyl]-1-cyclopropyltetrazole
CID 62399328
4-(2-Chloroethyl)-1-(2-imidazol-1-ylethyl)triazole
CID 62399352
3-[[4-(Chloromethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
CID 62399523
4-(2-Chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole
CID 62400281
4-(2-Chloroethyl)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]triazole
CID 62400472
1-Butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]tetrazole
CID 62400823
1-Butyl-5-[[4-(2-chloroethyl)triazol-1-yl]methyl]tetrazole
CID 62401015
3-[[4-(2-Chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
CID 62401219
4-(2-Chloroethyl)-1-[2-(2-methylimidazol-1-yl)ethyl]triazole
CID 62401229

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-propyltetrazole?
The IUPAC name of 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-propyltetrazole (CID 62399720) is 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-propyltetrazole.
What is the SMILES notation for 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-propyltetrazole?
The canonical SMILES for 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-propyltetrazole is CCCn1nnnc1Cn1cc(CCCl)nn1.
What is the InChIKey of 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-propyltetrazole?
The InChIKey is ZIKLDEJTDMVYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN7/c1-2-5-17-9(12-13-15-17)7-16-6-8(3-4-10)11-14-16/h6H,2-5,7H2,1H3.
What are the key properties of 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-propyltetrazole?
5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-propyltetrazole has a molecular weight of 255.71 g/mol, XLogP of 0.50, 6 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-propyltetrazole is sourced from PubChem (CID 62399720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).