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

C10H16ClN7 — CID 81449865

IUPAC1-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]tetrazole
SMILESCCCCn1nnnc1Cn1cc(C(C)Cl)nn1
InChIInChI=1S/C10H16ClN7/c1-3-4-5-18-10(13-14-16-18)7-17-6-9(8(2)11)12-15-17/h6,8H,3-5,7H2,1-2H3
InChIKeyIBXQTKRXPUGCFM-UHFFFAOYSA-N
MW269.74 g/mol
LogP1.41
Rot. Bonds6

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

1-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]tetrazole (PubChem CID 81449865) has the molecular formula C10H16ClN7 and a molecular weight of 269.74 g/mol. Its IUPAC name is 1-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]tetrazole.

Molecular Properties

Compound Name1-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]tetrazole
PubChem CID81449865
Molecular FormulaC10H16ClN7
Molecular Weight269.74 g/mol
Exact Mass269.12
IUPAC Name1-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]tetrazole
SMILESCCCCn1nnnc1Cn1cc(C(C)Cl)nn1
InChIInChI=1S/C10H16ClN7/c1-3-4-5-18-10(13-14-16-18)7-17-6-9(8(2)11)12-15-17/h6,8H,3-5,7H2,1-2H3
InChIKeyIBXQTKRXPUGCFM-UHFFFAOYSA-N
XLogP1.41
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 51.41
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 1-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]tetrazole?
The IUPAC name of 1-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]tetrazole (CID 81449865) is 1-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]tetrazole.
What is the SMILES notation for 1-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]tetrazole?
The canonical SMILES for 1-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]tetrazole is CCCCn1nnnc1Cn1cc(C(C)Cl)nn1.
What is the InChIKey of 1-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]tetrazole?
The InChIKey is IBXQTKRXPUGCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN7/c1-3-4-5-18-10(13-14-16-18)7-17-6-9(8(2)11)12-15-17/h6,8H,3-5,7H2,1-2H3.
What are the key properties of 1-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]tetrazole?
1-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]tetrazole has a molecular weight of 269.74 g/mol, XLogP of 1.41, 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-(1-chloroethyl)triazol-1-yl]methyl]tetrazole is sourced from PubChem (CID 81449865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).