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

C10H12N4 — CID 50987745

IUPAC(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethanamine
SMILESCc1nc(C(N)c2ccccc2)n[nH]1
InChIInChI=1S/C10H12N4/c1-7-12-10(14-13-7)9(11)8-5-3-2-4-6-8/h2-6,9H,11H2,1H3,(H,12,13,14)
InChIKeyQZLDMIKJDRTBCH-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.16
Rot. Bonds2

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

(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethanamine (PubChem CID 50987745) has the molecular formula C10H12N4 and a molecular weight of 188.23 g/mol. Its IUPAC name is (5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethanamine.

Molecular Properties

Compound Name(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethanamine
PubChem CID50987745
Molecular FormulaC10H12N4
Molecular Weight188.23 g/mol
Exact Mass188.11
IUPAC Name(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethanamine
SMILESCc1nc(C(N)c2ccccc2)n[nH]1
InChIInChI=1S/C10H12N4/c1-7-12-10(14-13-7)9(11)8-5-3-2-4-6-8/h2-6,9H,11H2,1H3,(H,12,13,14)
InChIKeyQZLDMIKJDRTBCH-UHFFFAOYSA-N
XLogP1.16
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethanamine?
The IUPAC name of (5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethanamine (CID 50987745) is (5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethanamine.
What is the SMILES notation for (5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethanamine?
The canonical SMILES for (5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethanamine is Cc1nc(C(N)c2ccccc2)n[nH]1.
What is the InChIKey of (5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethanamine?
The InChIKey is QZLDMIKJDRTBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4/c1-7-12-10(14-13-7)9(11)8-5-3-2-4-6-8/h2-6,9H,11H2,1H3,(H,12,13,14).
What are the key properties of (5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethanamine?
(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethanamine has a molecular weight of 188.23 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethanamine is sourced from PubChem (CID 50987745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).