2-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline

C10H12N4 — CID 62693867

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1cnnc1Cc1ccccc1N
InChIInChI=1S/C10H12N4/c1-14-7-12-13-10(14)6-8-4-2-3-5-9(8)11/h2-5,7H,6,11H2,1H3
InChIKeyPQCPKYFPFQHRKY-UHFFFAOYSA-N
MW188.23 g/mol
LogP0.99
Rot. Bonds2

About 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline

2-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 62693867) has the molecular formula C10H12N4 and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID62693867
Molecular FormulaC10H12N4
Molecular Weight188.23 g/mol
Exact Mass188.11
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1cnnc1Cc1ccccc1N
InChIInChI=1S/C10H12N4/c1-14-7-12-13-10(14)6-8-4-2-3-5-9(8)11/h2-5,7H,6,11H2,1H3
InChIKeyPQCPKYFPFQHRKY-UHFFFAOYSA-N
XLogP0.99
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline (CID 62693867) is 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline is Cn1cnnc1Cc1ccccc1N.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is PQCPKYFPFQHRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4/c1-14-7-12-13-10(14)6-8-4-2-3-5-9(8)11/h2-5,7H,6,11H2,1H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
2-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 188.23 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 62693867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).