2-[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetohydrazide

C12H16N6O — CID 46398079

IUPAC2-[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetohydrazide
SMILESCc1cccc(NCc2nc(CC(=O)NN)n[nH]2)c1
InChIInChI=1S/C12H16N6O/c1-8-3-2-4-9(5-8)14-7-11-15-10(17-18-11)6-12(19)16-13/h2-5,14H,6-7,13H2,1H3,(H,16,19)(H,15,17,18)
InChIKeyOVNDDMDRVFDJQJ-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.26
Rot. Bonds5

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

2-[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetohydrazide (PubChem CID 46398079) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetohydrazide.

Molecular Properties

Compound Name2-[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetohydrazide
PubChem CID46398079
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name2-[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetohydrazide
SMILESCc1cccc(NCc2nc(CC(=O)NN)n[nH]2)c1
InChIInChI=1S/C12H16N6O/c1-8-3-2-4-9(5-8)14-7-11-15-10(17-18-11)6-12(19)16-13/h2-5,14H,6-7,13H2,1H3,(H,16,19)(H,15,17,18)
InChIKeyOVNDDMDRVFDJQJ-UHFFFAOYSA-N
XLogP0.26
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 43831805
N-(4-methoxyphenyl)-2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1132761
3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 61277734
N-[(4-methoxyphenyl)methyl]-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 43832152
2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3131967
N-(furan-2-ylmethyl)-2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 53168854
N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 43839988
4-[(3-methylanilino)methyl]benzamide
CID 28564307
2-[2-[(3-methylanilino)methyl]phenyl]acetic acid
CID 115461361
ethyl 5-acetyl-4-methyl-2-[[2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 3165820
3-methyl-4-[(3-methylanilino)methyl]benzamide
CID 114479536
N-[(2-ethylphenyl)methyl]-3-methylaniline
CID 21444100

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetohydrazide?
The IUPAC name of 2-[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetohydrazide (CID 46398079) is 2-[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetohydrazide.
What is the SMILES notation for 2-[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetohydrazide?
The canonical SMILES for 2-[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetohydrazide is Cc1cccc(NCc2nc(CC(=O)NN)n[nH]2)c1.
What is the InChIKey of 2-[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetohydrazide?
The InChIKey is OVNDDMDRVFDJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-8-3-2-4-9(5-8)14-7-11-15-10(17-18-11)6-12(19)16-13/h2-5,14H,6-7,13H2,1H3,(H,16,19)(H,15,17,18).
What are the key properties of 2-[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetohydrazide?
2-[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetohydrazide has a molecular weight of 260.30 g/mol, XLogP of 0.26, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetohydrazide is sourced from PubChem (CID 46398079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).