1-butyl-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]tetrazole

C13H15ClN8 — CID 7716257

IUPAC1-butyl-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]tetrazole
SMILESCCCCn1nnnc1Cn1nnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C13H15ClN8/c1-2-3-7-21-12(15-18-20-21)9-22-17-13(16-19-22)10-5-4-6-11(14)8-10/h4-6,8H,2-3,7,9H2,1H3
InChIKeyHEAAXIDRULURGE-UHFFFAOYSA-N
MW318.77 g/mol
LogP1.83
Rot. Bonds6

About 1-butyl-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]tetrazole

1-butyl-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]tetrazole (PubChem CID 7716257) has the molecular formula C13H15ClN8 and a molecular weight of 318.77 g/mol. Its IUPAC name is 1-butyl-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]tetrazole.

Molecular Properties

Compound Name1-butyl-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]tetrazole
PubChem CID7716257
Molecular FormulaC13H15ClN8
Molecular Weight318.77 g/mol
Exact Mass318.11
IUPAC Name1-butyl-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]tetrazole
SMILESCCCCn1nnnc1Cn1nnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C13H15ClN8/c1-2-3-7-21-12(15-18-20-21)9-22-17-13(16-19-22)10-5-4-6-11(14)8-10/h4-6,8H,2-3,7,9H2,1H3
InChIKeyHEAAXIDRULURGE-UHFFFAOYSA-N
XLogP1.83
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.77
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]tetrazole?
The IUPAC name of 1-butyl-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]tetrazole (CID 7716257) is 1-butyl-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]tetrazole.
What is the SMILES notation for 1-butyl-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]tetrazole?
The canonical SMILES for 1-butyl-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]tetrazole is CCCCn1nnnc1Cn1nnc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-butyl-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]tetrazole?
The InChIKey is HEAAXIDRULURGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN8/c1-2-3-7-21-12(15-18-20-21)9-22-17-13(16-19-22)10-5-4-6-11(14)8-10/h4-6,8H,2-3,7,9H2,1H3.
What are the key properties of 1-butyl-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]tetrazole?
1-butyl-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]tetrazole has a molecular weight of 318.77 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]tetrazole is sourced from PubChem (CID 7716257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).