6-[[5-(2-chlorophenyl)tetrazol-2-yl]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

C13H14ClN9 — CID 714806

IUPAC6-[[5-(2-chlorophenyl)tetrazol-2-yl]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(Cn2nnc(-c3ccccc3Cl)n2)n1
InChIInChI=1S/C13H14ClN9/c1-22(2)13-17-10(16-12(15)18-13)7-23-20-11(19-21-23)8-5-3-4-6-9(8)14/h3-6H,7H2,1-2H3,(H2,15,16,17,18)
InChIKeyXDBMNKLLQMDYFC-UHFFFAOYSA-N
MW331.77 g/mol
LogP0.88
Rot. Bonds4

About 6-[[5-(2-chlorophenyl)tetrazol-2-yl]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

6-[[5-(2-chlorophenyl)tetrazol-2-yl]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 714806) has the molecular formula C13H14ClN9 and a molecular weight of 331.77 g/mol. Its IUPAC name is 6-[[5-(2-chlorophenyl)tetrazol-2-yl]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[5-(2-chlorophenyl)tetrazol-2-yl]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID714806
Molecular FormulaC13H14ClN9
Molecular Weight331.77 g/mol
Exact Mass331.11
IUPAC Name6-[[5-(2-chlorophenyl)tetrazol-2-yl]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(Cn2nnc(-c3ccccc3Cl)n2)n1
InChIInChI=1S/C13H14ClN9/c1-22(2)13-17-10(16-12(15)18-13)7-23-20-11(19-21-23)8-5-3-4-6-9(8)14/h3-6H,7H2,1-2H3,(H2,15,16,17,18)
InChIKeyXDBMNKLLQMDYFC-UHFFFAOYSA-N
XLogP0.88
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(2-chlorophenyl)tetrazol-2-yl]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[5-(2-chlorophenyl)tetrazol-2-yl]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 714806) is 6-[[5-(2-chlorophenyl)tetrazol-2-yl]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[5-(2-chlorophenyl)tetrazol-2-yl]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[5-(2-chlorophenyl)tetrazol-2-yl]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is CN(C)c1nc(N)nc(Cn2nnc(-c3ccccc3Cl)n2)n1.
What is the InChIKey of 6-[[5-(2-chlorophenyl)tetrazol-2-yl]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is XDBMNKLLQMDYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN9/c1-22(2)13-17-10(16-12(15)18-13)7-23-20-11(19-21-23)8-5-3-4-6-9(8)14/h3-6H,7H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 6-[[5-(2-chlorophenyl)tetrazol-2-yl]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
6-[[5-(2-chlorophenyl)tetrazol-2-yl]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 331.77 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(2-chlorophenyl)tetrazol-2-yl]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 714806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).