2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine

C12H17N5 — CID 55037646

IUPAC2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine
SMILESCc1cc(N)ccc1NC(C)c1nncn1C
InChIInChI=1S/C12H17N5/c1-8-6-10(13)4-5-11(8)15-9(2)12-16-14-7-17(12)3/h4-7,9,15H,13H2,1-3H3
InChIKeyJZKKOZVTPNDWHN-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.88
Rot. Bonds3

About 2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine

2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine (PubChem CID 55037646) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine
PubChem CID55037646
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine
SMILESCc1cc(N)ccc1NC(C)c1nncn1C
InChIInChI=1S/C12H17N5/c1-8-6-10(13)4-5-11(8)15-9(2)12-16-14-7-17(12)3/h4-7,9,15H,13H2,1-3H3
InChIKeyJZKKOZVTPNDWHN-UHFFFAOYSA-N
XLogP1.88
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
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 2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine?
The IUPAC name of 2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine (CID 55037646) is 2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine.
What is the SMILES notation for 2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine?
The canonical SMILES for 2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine is Cc1cc(N)ccc1NC(C)c1nncn1C.
What is the InChIKey of 2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine?
The InChIKey is JZKKOZVTPNDWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-8-6-10(13)4-5-11(8)15-9(2)12-16-14-7-17(12)3/h4-7,9,15H,13H2,1-3H3.
What are the key properties of 2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine?
2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine has a molecular weight of 231.30 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine is sourced from PubChem (CID 55037646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).