1-[4-(dimethylamino)phenyl]-3-(1-methylbenzotriazol-5-yl)urea

C16H18N6O — CID 893987

IUPAC1-[4-(dimethylamino)phenyl]-3-(1-methylbenzotriazol-5-yl)urea
SMILESCN(C)c1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1
InChIInChI=1S/C16H18N6O/c1-21(2)13-7-4-11(5-8-13)17-16(23)18-12-6-9-15-14(10-12)19-20-22(15)3/h4-10H,1-3H3,(H2,17,18,23)
InChIKeyDRDZYBSRRYKTOS-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.68
Rot. Bonds3

About 1-[4-(dimethylamino)phenyl]-3-(1-methylbenzotriazol-5-yl)urea

1-[4-(dimethylamino)phenyl]-3-(1-methylbenzotriazol-5-yl)urea (PubChem CID 893987) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-(1-methylbenzotriazol-5-yl)urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-(1-methylbenzotriazol-5-yl)urea
PubChem CID893987
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name1-[4-(dimethylamino)phenyl]-3-(1-methylbenzotriazol-5-yl)urea
SMILESCN(C)c1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1
InChIInChI=1S/C16H18N6O/c1-21(2)13-7-4-11(5-8-13)17-16(23)18-12-6-9-15-14(10-12)19-20-22(15)3/h4-10H,1-3H3,(H2,17,18,23)
InChIKeyDRDZYBSRRYKTOS-UHFFFAOYSA-N
XLogP2.68
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(1-methylbenzotriazol-5-yl)urea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(1-methylbenzotriazol-5-yl)urea (CID 893987) is 1-[4-(dimethylamino)phenyl]-3-(1-methylbenzotriazol-5-yl)urea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-(1-methylbenzotriazol-5-yl)urea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-(1-methylbenzotriazol-5-yl)urea is CN(C)c1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-(1-methylbenzotriazol-5-yl)urea?
The InChIKey is DRDZYBSRRYKTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-21(2)13-7-4-11(5-8-13)17-16(23)18-12-6-9-15-14(10-12)19-20-22(15)3/h4-10H,1-3H3,(H2,17,18,23).
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-(1-methylbenzotriazol-5-yl)urea?
1-[4-(dimethylamino)phenyl]-3-(1-methylbenzotriazol-5-yl)urea has a molecular weight of 310.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-(1-methylbenzotriazol-5-yl)urea is sourced from PubChem (CID 893987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).