3-(aminomethyl)-4-benzyl-1H-1,2,4-triazol-5-one

C10H12N4O — CID 24950367

IUPAC3-(aminomethyl)-4-benzyl-1H-1,2,4-triazol-5-one
SMILESNCc1n[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C10H12N4O/c11-6-9-12-13-10(15)14(9)7-8-4-2-1-3-5-8/h1-5H,6-7,11H2,(H,13,15)
InChIKeyXCKBBFMVGHQSPZ-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.08
Rot. Bonds3

About 3-(aminomethyl)-4-benzyl-1H-1,2,4-triazol-5-one

3-(aminomethyl)-4-benzyl-1H-1,2,4-triazol-5-one (PubChem CID 24950367) has the molecular formula C10H12N4O and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-(aminomethyl)-4-benzyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-benzyl-1H-1,2,4-triazol-5-one
PubChem CID24950367
Molecular FormulaC10H12N4O
Molecular Weight204.23 g/mol
Exact Mass204.10
IUPAC Name3-(aminomethyl)-4-benzyl-1H-1,2,4-triazol-5-one
SMILESNCc1n[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C10H12N4O/c11-6-9-12-13-10(15)14(9)7-8-4-2-1-3-5-8/h1-5H,6-7,11H2,(H,13,15)
InChIKeyXCKBBFMVGHQSPZ-UHFFFAOYSA-N
XLogP0.08
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-methyl-5-phenyl-
CID 3039311
3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-methyl-5-(4-methylphenyl)-
CID 3088276
4-Ethyl-2,4-dihydro-2-methyl-5-phenyl-3H-1,2,4-triazol-3-one
CID 120470
3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-(4-fluorophenyl)-4-methyl-
CID 3087750
4-Ethyl-2,4-dihydro-5-phenyl-3H-1,2,4-triazol-3-one
CID 11971119
3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-ethyl-5-(3-(trifluoromethyl)phenyl)-
CID 3075980
3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-(2-fluorophenyl)-4-methyl-
CID 3088272
4-[(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzonitrile
CID 91922371
5-(benzylamino)-6-methyl-1,2,4-triazin-3(2H)-one
CID 2789522
1-Benzyl-3-(propan-2-ylideneamino)urea
CID 2747682
4-benzyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 68355346
3-benzyl-4-(2-chloroethyl)-1H-1,2,4-triazol-5-one
CID 389501

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-benzyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(aminomethyl)-4-benzyl-1H-1,2,4-triazol-5-one (CID 24950367) is 3-(aminomethyl)-4-benzyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(aminomethyl)-4-benzyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(aminomethyl)-4-benzyl-1H-1,2,4-triazol-5-one is NCc1n[nH]c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-(aminomethyl)-4-benzyl-1H-1,2,4-triazol-5-one?
The InChIKey is XCKBBFMVGHQSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O/c11-6-9-12-13-10(15)14(9)7-8-4-2-1-3-5-8/h1-5H,6-7,11H2,(H,13,15).
What are the key properties of 3-(aminomethyl)-4-benzyl-1H-1,2,4-triazol-5-one?
3-(aminomethyl)-4-benzyl-1H-1,2,4-triazol-5-one has a molecular weight of 204.23 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-benzyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 24950367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).