3,4-dimethyl-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline

C13H18N4 — CID 63019647

IUPAC3,4-dimethyl-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCCc1nc(-c2cc(N)cc(C)c2C)n[nH]1
InChIInChI=1S/C13H18N4/c1-4-5-12-15-13(17-16-12)11-7-10(14)6-8(2)9(11)3/h6-7H,4-5,14H2,1-3H3,(H,15,16,17)
InChIKeyDMHCIAQPPCJIOZ-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.62
Rot. Bonds3

About 3,4-dimethyl-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline

3,4-dimethyl-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 63019647) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3,4-dimethyl-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name3,4-dimethyl-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID63019647
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name3,4-dimethyl-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCCc1nc(-c2cc(N)cc(C)c2C)n[nH]1
InChIInChI=1S/C13H18N4/c1-4-5-12-15-13(17-16-12)11-7-10(14)6-8(2)9(11)3/h6-7H,4-5,14H2,1-3H3,(H,15,16,17)
InChIKeyDMHCIAQPPCJIOZ-UHFFFAOYSA-N
XLogP2.62
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 3,4-dimethyl-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline (CID 63019647) is 3,4-dimethyl-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 3,4-dimethyl-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 3,4-dimethyl-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline is CCCc1nc(-c2cc(N)cc(C)c2C)n[nH]1.
What is the InChIKey of 3,4-dimethyl-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is DMHCIAQPPCJIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-4-5-12-15-13(17-16-12)11-7-10(14)6-8(2)9(11)3/h6-7H,4-5,14H2,1-3H3,(H,15,16,17).
What are the key properties of 3,4-dimethyl-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
3,4-dimethyl-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 230.31 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 63019647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).