1-amino-3-(1-methylbenzotriazol-5-yl)urea

C8H10N6O — CID 126153811

IUPAC1-amino-3-(1-methylbenzotriazol-5-yl)urea
SMILESCn1nnc2cc(NC(=O)NN)ccc21
InChIInChI=1S/C8H10N6O/c1-14-7-3-2-5(10-8(15)11-9)4-6(7)12-13-14/h2-4H,9H2,1H3,(H2,10,11,15)
InChIKeyMMGKGPPCFRDJNW-UHFFFAOYSA-N
MW206.21 g/mol
LogP-0.04
Rot. Bonds1

About 1-amino-3-(1-methylbenzotriazol-5-yl)urea

1-amino-3-(1-methylbenzotriazol-5-yl)urea (PubChem CID 126153811) has the molecular formula C8H10N6O and a molecular weight of 206.21 g/mol. Its IUPAC name is 1-amino-3-(1-methylbenzotriazol-5-yl)urea.

Molecular Properties

Compound Name1-amino-3-(1-methylbenzotriazol-5-yl)urea
PubChem CID126153811
Molecular FormulaC8H10N6O
Molecular Weight206.21 g/mol
Exact Mass206.09
IUPAC Name1-amino-3-(1-methylbenzotriazol-5-yl)urea
SMILESCn1nnc2cc(NC(=O)NN)ccc21
InChIInChI=1S/C8H10N6O/c1-14-7-3-2-5(10-8(15)11-9)4-6(7)12-13-14/h2-4H,9H2,1H3,(H2,10,11,15)
InChIKeyMMGKGPPCFRDJNW-UHFFFAOYSA-N
XLogP-0.04
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
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

1-(1-methylbenzotriazol-5-yl)-3-(4-methylphenyl)urea
CID 894194
1-(1-methylbenzotriazol-5-yl)-3-(1,3,4-thiadiazol-2-yl)urea
CID 126147580
1-(2-methoxyethyl)-3-(1-methylbenzotriazol-5-yl)urea
CID 3609195
1-(furan-2-ylmethyl)-3-(1-methylbenzotriazol-5-yl)urea
CID 893567
N-(4-acetamidophenyl)-1-methylbenzotriazole-5-carboxamide
CID 53051571
1-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(1-methylbenzotriazol-5-yl)urea
CID 126427646
1-chloro-3-[(1-methylbenzotriazol-5-yl)amino]propan-2-ol
CID 168637550
3-(1-methylbenzotriazol-5-yl)-1-phenyl-1-prop-2-enylurea
CID 894456
N-(1-methylbenzotriazol-5-yl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 894053
2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-(1-methylbenzotriazol-5-yl)acetamide
CID 136549426
4-methyl-N-(1-methylbenzotriazol-5-yl)benzenesulfonamide
CID 169370714
2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one
CID 112713248

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1-methylbenzotriazol-5-yl)urea?
The IUPAC name of 1-amino-3-(1-methylbenzotriazol-5-yl)urea (CID 126153811) is 1-amino-3-(1-methylbenzotriazol-5-yl)urea.
What is the SMILES notation for 1-amino-3-(1-methylbenzotriazol-5-yl)urea?
The canonical SMILES for 1-amino-3-(1-methylbenzotriazol-5-yl)urea is Cn1nnc2cc(NC(=O)NN)ccc21.
What is the InChIKey of 1-amino-3-(1-methylbenzotriazol-5-yl)urea?
The InChIKey is MMGKGPPCFRDJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O/c1-14-7-3-2-5(10-8(15)11-9)4-6(7)12-13-14/h2-4H,9H2,1H3,(H2,10,11,15).
What are the key properties of 1-amino-3-(1-methylbenzotriazol-5-yl)urea?
1-amino-3-(1-methylbenzotriazol-5-yl)urea has a molecular weight of 206.21 g/mol, XLogP of -0.04, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1-methylbenzotriazol-5-yl)urea is sourced from PubChem (CID 126153811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).