1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea

C11H14N6O — CID 62117941

IUPAC1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCn1cnnc1CNC(=O)Nc1cccc(N)c1
InChIInChI=1S/C11H14N6O/c1-17-7-14-16-10(17)6-13-11(18)15-9-4-2-3-8(12)5-9/h2-5,7H,6,12H2,1H3,(H2,13,15,18)
InChIKeyKROZVOFLXBJOEB-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.72
Rot. Bonds3

About 1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea

1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 62117941) has the molecular formula C11H14N6O and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID62117941
Molecular FormulaC11H14N6O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCn1cnnc1CNC(=O)Nc1cccc(N)c1
InChIInChI=1S/C11H14N6O/c1-17-7-14-16-10(17)6-13-11(18)15-9-4-2-3-8(12)5-9/h2-5,7H,6,12H2,1H3,(H2,13,15,18)
InChIKeyKROZVOFLXBJOEB-UHFFFAOYSA-N
XLogP0.72
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[3-[1-(methylamino)ethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 62103619
1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 78891330
1-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 97023278
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid
CID 63330396
3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 62119063
3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106303775
1-[[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451552
1-(3-aminophenyl)-3-[(3-methylphenyl)methyl]urea
CID 54944882
3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide
CID 55138482
5-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 62119591
2-(2-aminophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 61140363
1-(3-aminophenyl)-3-[(4-methyl-3-pyridinyl)methyl]urea
CID 114956458

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 62117941) is 1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea is Cn1cnnc1CNC(=O)Nc1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is KROZVOFLXBJOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O/c1-17-7-14-16-10(17)6-13-11(18)15-9-4-2-3-8(12)5-9/h2-5,7H,6,12H2,1H3,(H2,13,15,18).
What are the key properties of 1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea?
1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 246.27 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 62117941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).