1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea

C10H12N6O — CID 64531181

IUPAC1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESNc1ccc(NC(=O)NCc2ncn[nH]2)cc1
InChIInChI=1S/C10H12N6O/c11-7-1-3-8(4-2-7)15-10(17)12-5-9-13-6-14-16-9/h1-4,6H,5,11H2,(H2,12,15,17)(H,13,14,16)
InChIKeyHYYIPECCDAHFGX-UHFFFAOYSA-N
MW232.25 g/mol
LogP0.71
Rot. Bonds3

About 1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea

1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea (PubChem CID 64531181) has the molecular formula C10H12N6O and a molecular weight of 232.25 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
PubChem CID64531181
Molecular FormulaC10H12N6O
Molecular Weight232.25 g/mol
Exact Mass232.11
IUPAC Name1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESNc1ccc(NC(=O)NCc2ncn[nH]2)cc1
InChIInChI=1S/C10H12N6O/c11-7-1-3-8(4-2-7)15-10(17)12-5-9-13-6-14-16-9/h1-4,6H,5,11H2,(H2,12,15,17)(H,13,14,16)
InChIKeyHYYIPECCDAHFGX-UHFFFAOYSA-N
XLogP0.71
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(aminomethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64529601
2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid
CID 64523538
1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 61345461
1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64524162
4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64525294
1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64523966
1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 54880059
1-amino-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide
CID 65463843
4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid
CID 64532180
2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81313361
2-(5-amino-2-oxo-1-pyridinyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 55118532
1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 64529459

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The IUPAC name of 1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea (CID 64531181) is 1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea.
What is the SMILES notation for 1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The canonical SMILES for 1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea is Nc1ccc(NC(=O)NCc2ncn[nH]2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The InChIKey is HYYIPECCDAHFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O/c11-7-1-3-8(4-2-7)15-10(17)12-5-9-13-6-14-16-9/h1-4,6H,5,11H2,(H2,12,15,17)(H,13,14,16).
What are the key properties of 1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea has a molecular weight of 232.25 g/mol, XLogP of 0.71, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea is sourced from PubChem (CID 64531181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).