4-methyl-3-N-(2H-tetrazol-5-ylmethyl)benzene-1,3-diamine

C9H12N6 — CID 62590716

IUPAC4-methyl-3-N-(2H-tetrazol-5-ylmethyl)benzene-1,3-diamine
SMILESCc1ccc(N)cc1NCc1nn[nH]n1
InChIInChI=1S/C9H12N6/c1-6-2-3-7(10)4-8(6)11-5-9-12-14-15-13-9/h2-4,11H,5,10H2,1H3,(H,12,13,14,15)
InChIKeyNSAODXONMSVCJB-UHFFFAOYSA-N
MW204.24 g/mol
LogP0.70
Rot. Bonds3

About 4-methyl-3-N-(2H-tetrazol-5-ylmethyl)benzene-1,3-diamine

4-methyl-3-N-(2H-tetrazol-5-ylmethyl)benzene-1,3-diamine (PubChem CID 62590716) has the molecular formula C9H12N6 and a molecular weight of 204.24 g/mol. Its IUPAC name is 4-methyl-3-N-(2H-tetrazol-5-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-3-N-(2H-tetrazol-5-ylmethyl)benzene-1,3-diamine
PubChem CID62590716
Molecular FormulaC9H12N6
Molecular Weight204.24 g/mol
Exact Mass204.11
IUPAC Name4-methyl-3-N-(2H-tetrazol-5-ylmethyl)benzene-1,3-diamine
SMILESCc1ccc(N)cc1NCc1nn[nH]n1
InChIInChI=1S/C9H12N6/c1-6-2-3-7(10)4-8(6)11-5-9-12-14-15-13-9/h2-4,11H,5,10H2,1H3,(H,12,13,14,15)
InChIKeyNSAODXONMSVCJB-UHFFFAOYSA-N
XLogP0.70
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-N-(2H-tetrazol-5-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 4-methyl-3-N-(2H-tetrazol-5-ylmethyl)benzene-1,3-diamine (CID 62590716) is 4-methyl-3-N-(2H-tetrazol-5-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-3-N-(2H-tetrazol-5-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 4-methyl-3-N-(2H-tetrazol-5-ylmethyl)benzene-1,3-diamine is Cc1ccc(N)cc1NCc1nn[nH]n1.
What is the InChIKey of 4-methyl-3-N-(2H-tetrazol-5-ylmethyl)benzene-1,3-diamine?
The InChIKey is NSAODXONMSVCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6/c1-6-2-3-7(10)4-8(6)11-5-9-12-14-15-13-9/h2-4,11H,5,10H2,1H3,(H,12,13,14,15).
What are the key properties of 4-methyl-3-N-(2H-tetrazol-5-ylmethyl)benzene-1,3-diamine?
4-methyl-3-N-(2H-tetrazol-5-ylmethyl)benzene-1,3-diamine has a molecular weight of 204.24 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-N-(2H-tetrazol-5-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 62590716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).