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

C9H10N4 — CID 39870501

IUPAC2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2ccccc2N)n[nH]1
InChIInChI=1S/C9H10N4/c1-6-11-9(13-12-6)7-4-2-3-5-8(7)10/h2-5H,10H2,1H3,(H,11,12,13)
InChIKeyMIFKRUNSFYRBSB-UHFFFAOYSA-N
MW174.21 g/mol
LogP1.36
Rot. Bonds1

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

2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 39870501) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID39870501
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2ccccc2N)n[nH]1
InChIInChI=1S/C9H10N4/c1-6-11-9(13-12-6)7-4-2-3-5-8(7)10/h2-5H,10H2,1H3,(H,11,12,13)
InChIKeyMIFKRUNSFYRBSB-UHFFFAOYSA-N
XLogP1.36
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 51.36
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 2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 39870501) is 2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is Cc1nc(-c2ccccc2N)n[nH]1.
What is the InChIKey of 2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is MIFKRUNSFYRBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c1-6-11-9(13-12-6)7-4-2-3-5-8(7)10/h2-5H,10H2,1H3,(H,11,12,13).
What are the key properties of 2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 174.21 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 39870501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).