3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one

C9H10N4O — CID 135656156

IUPAC3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CNc2ccccc2)[nH]1
InChIInChI=1S/C9H10N4O/c14-9-11-8(12-13-9)6-10-7-4-2-1-3-5-7/h1-5,10H,6H2,(H2,11,12,13,14)
InChIKeyCFWMUIJJOPYKFO-UHFFFAOYSA-N
MW190.21 g/mol
LogP0.71
Rot. Bonds3

About 3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135656156) has the molecular formula C9H10N4O and a molecular weight of 190.21 g/mol. Its IUPAC name is 3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135656156
Molecular FormulaC9H10N4O
Molecular Weight190.21 g/mol
Exact Mass190.09
IUPAC Name3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CNc2ccccc2)[nH]1
InChIInChI=1S/C9H10N4O/c14-9-11-8(12-13-9)6-10-7-4-2-1-3-5-7/h1-5,10H,6H2,(H2,11,12,13,14)
InChIKeyCFWMUIJJOPYKFO-UHFFFAOYSA-N
XLogP0.71
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(quinazolin-4-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 167977348
5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one
CID 135658227
(2S)-2-methoxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
CID 136728323
CID 163931246
CID 163931246
2-(2,2-dimethylpropyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
CID 138026413
3-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137274398
3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137271882
N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 62732644
5-(anilinomethyl)-1,2-dihydro-1,2,4-triazole-3-thione;ethane
CID 142424158
N-[(5-tert-butyl-2H-triazol-4-yl)methyl]aniline
CID 6411523
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]aniline
CID 61278325
3-[[(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137271851

Frequently Asked Questions

What is the IUPAC name of 3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 135656156) is 3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CNc2ccccc2)[nH]1.
What is the InChIKey of 3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CFWMUIJJOPYKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O/c14-9-11-8(12-13-9)6-10-7-4-2-1-3-5-7/h1-5,10H,6H2,(H2,11,12,13,14).
What are the key properties of 3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 190.21 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135656156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).