1-[[2-(4-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]tetrazole

C13H14ClN7 — CID 50984006

IUPAC1-[[2-(4-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]tetrazole
SMILESCC(C)c1nc(Cn2cnnn2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H14ClN7/c1-9(2)13-16-12(7-20-8-15-18-19-20)21(17-13)11-5-3-10(14)4-6-11/h3-6,8-9H,7H2,1-2H3
InChIKeyXDXLDJIBMZKHDQ-UHFFFAOYSA-N
MW303.76 g/mol
LogP2.08
Rot. Bonds4

About 1-[[2-(4-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]tetrazole

1-[[2-(4-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]tetrazole (PubChem CID 50984006) has the molecular formula C13H14ClN7 and a molecular weight of 303.76 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]tetrazole.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]tetrazole
PubChem CID50984006
Molecular FormulaC13H14ClN7
Molecular Weight303.76 g/mol
Exact Mass303.10
IUPAC Name1-[[2-(4-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]tetrazole
SMILESCC(C)c1nc(Cn2cnnn2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H14ClN7/c1-9(2)13-16-12(7-20-8-15-18-19-20)21(17-13)11-5-3-10(14)4-6-11/h3-6,8-9H,7H2,1-2H3
InChIKeyXDXLDJIBMZKHDQ-UHFFFAOYSA-N
XLogP2.08
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]tetrazole?
The IUPAC name of 1-[[2-(4-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]tetrazole (CID 50984006) is 1-[[2-(4-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]tetrazole.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]tetrazole?
The canonical SMILES for 1-[[2-(4-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]tetrazole is CC(C)c1nc(Cn2cnnn2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[[2-(4-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]tetrazole?
The InChIKey is XDXLDJIBMZKHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN7/c1-9(2)13-16-12(7-20-8-15-18-19-20)21(17-13)11-5-3-10(14)4-6-11/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 1-[[2-(4-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]tetrazole?
1-[[2-(4-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]tetrazole has a molecular weight of 303.76 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]tetrazole is sourced from PubChem (CID 50984006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).