3-N,3-N-dimethyl-1-N-[(1-methyltriazol-4-yl)methyl]benzene-1,3-diamine

C12H17N5 — CID 113297450

IUPAC3-N,3-N-dimethyl-1-N-[(1-methyltriazol-4-yl)methyl]benzene-1,3-diamine
SMILESCN(C)c1cccc(NCc2cn(C)nn2)c1
InChIInChI=1S/C12H17N5/c1-16(2)12-6-4-5-10(7-12)13-8-11-9-17(3)15-14-11/h4-7,9,13H,8H2,1-3H3
InChIKeyGYZYRDPXPQLVMD-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.49
Rot. Bonds4

About 3-N,3-N-dimethyl-1-N-[(1-methyltriazol-4-yl)methyl]benzene-1,3-diamine

3-N,3-N-dimethyl-1-N-[(1-methyltriazol-4-yl)methyl]benzene-1,3-diamine (PubChem CID 113297450) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-N,3-N-dimethyl-1-N-[(1-methyltriazol-4-yl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-dimethyl-1-N-[(1-methyltriazol-4-yl)methyl]benzene-1,3-diamine
PubChem CID113297450
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name3-N,3-N-dimethyl-1-N-[(1-methyltriazol-4-yl)methyl]benzene-1,3-diamine
SMILESCN(C)c1cccc(NCc2cn(C)nn2)c1
InChIInChI=1S/C12H17N5/c1-16(2)12-6-4-5-10(7-12)13-8-11-9-17(3)15-14-11/h4-7,9,13H,8H2,1-3H3
InChIKeyGYZYRDPXPQLVMD-UHFFFAOYSA-N
XLogP1.49
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dimethyl-1-N-[(1-methyltriazol-4-yl)methyl]benzene-1,3-diamine?
The IUPAC name of 3-N,3-N-dimethyl-1-N-[(1-methyltriazol-4-yl)methyl]benzene-1,3-diamine (CID 113297450) is 3-N,3-N-dimethyl-1-N-[(1-methyltriazol-4-yl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N-dimethyl-1-N-[(1-methyltriazol-4-yl)methyl]benzene-1,3-diamine?
The canonical SMILES for 3-N,3-N-dimethyl-1-N-[(1-methyltriazol-4-yl)methyl]benzene-1,3-diamine is CN(C)c1cccc(NCc2cn(C)nn2)c1.
What is the InChIKey of 3-N,3-N-dimethyl-1-N-[(1-methyltriazol-4-yl)methyl]benzene-1,3-diamine?
The InChIKey is GYZYRDPXPQLVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-16(2)12-6-4-5-10(7-12)13-8-11-9-17(3)15-14-11/h4-7,9,13H,8H2,1-3H3.
What are the key properties of 3-N,3-N-dimethyl-1-N-[(1-methyltriazol-4-yl)methyl]benzene-1,3-diamine?
3-N,3-N-dimethyl-1-N-[(1-methyltriazol-4-yl)methyl]benzene-1,3-diamine has a molecular weight of 231.30 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dimethyl-1-N-[(1-methyltriazol-4-yl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 113297450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).