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

C12H17N5 — CID 80681480

IUPAC2-methyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine
SMILESCc1c(N)cccc1NCCc1ncn(C)n1
InChIInChI=1S/C12H17N5/c1-9-10(13)4-3-5-11(9)14-7-6-12-15-8-17(2)16-12/h3-5,8,14H,6-7,13H2,1-2H3
InChIKeySRKMVKCQJHVZBI-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.36
Rot. Bonds4

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

2-methyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine (PubChem CID 80681480) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-methyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name2-methyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine
PubChem CID80681480
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name2-methyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine
SMILESCc1c(N)cccc1NCCc1ncn(C)n1
InChIInChI=1S/C12H17N5/c1-9-10(13)4-3-5-11(9)14-7-6-12-15-8-17(2)16-12/h3-5,8,14H,6-7,13H2,1-2H3
InChIKeySRKMVKCQJHVZBI-UHFFFAOYSA-N
XLogP1.36
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.36
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-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine?
The IUPAC name of 2-methyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine (CID 80681480) is 2-methyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 2-methyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 2-methyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine is Cc1c(N)cccc1NCCc1ncn(C)n1.
What is the InChIKey of 2-methyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine?
The InChIKey is SRKMVKCQJHVZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-9-10(13)4-3-5-11(9)14-7-6-12-15-8-17(2)16-12/h3-5,8,14H,6-7,13H2,1-2H3.
What are the key properties of 2-methyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine?
2-methyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine has a molecular weight of 231.30 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 80681480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).