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

C10H12N4 — CID 61278325

IUPACN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]aniline
SMILESCc1nc(CNc2ccccc2)n[nH]1
InChIInChI=1S/C10H12N4/c1-8-12-10(14-13-8)7-11-9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H,12,13,14)
InChIKeyIPEODSWCMMQSDQ-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.73
Rot. Bonds3

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

N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 61278325) has the molecular formula C10H12N4 and a molecular weight of 188.23 g/mol. Its IUPAC name is N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound NameN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID61278325
Molecular FormulaC10H12N4
Molecular Weight188.23 g/mol
Exact Mass188.11
IUPAC NameN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]aniline
SMILESCc1nc(CNc2ccccc2)n[nH]1
InChIInChI=1S/C10H12N4/c1-8-12-10(14-13-8)7-11-9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H,12,13,14)
InChIKeyIPEODSWCMMQSDQ-UHFFFAOYSA-N
XLogP1.73
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]aniline (CID 61278325) is N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]aniline is Cc1nc(CNc2ccccc2)n[nH]1.
What is the InChIKey of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is IPEODSWCMMQSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4/c1-8-12-10(14-13-8)7-11-9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H,12,13,14).
What are the key properties of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]aniline?
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 188.23 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 61278325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).