1-[3-(benzotriazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea

C16H21N7O — CID 72920930

IUPAC1-[3-(benzotriazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
SMILESCc1nn(C)c(C)c1NC(=O)NCCCn1nnc2ccccc21
InChIInChI=1S/C16H21N7O/c1-11-15(12(2)22(3)20-11)18-16(24)17-9-6-10-23-14-8-5-4-7-13(14)19-21-23/h4-5,7-8H,6,9-10H2,1-3H3,(H2,17,18,24)
InChIKeyDBDLUXDXYGHOCZ-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.99
Rot. Bonds5

About 1-[3-(benzotriazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea

1-[3-(benzotriazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea (PubChem CID 72920930) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-[3-(benzotriazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[3-(benzotriazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
PubChem CID72920930
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name1-[3-(benzotriazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
SMILESCc1nn(C)c(C)c1NC(=O)NCCCn1nnc2ccccc21
InChIInChI=1S/C16H21N7O/c1-11-15(12(2)22(3)20-11)18-16(24)17-9-6-10-23-14-8-5-4-7-13(14)19-21-23/h4-5,7-8H,6,9-10H2,1-3H3,(H2,17,18,24)
InChIKeyDBDLUXDXYGHOCZ-UHFFFAOYSA-N
XLogP1.99
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzotriazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The IUPAC name of 1-[3-(benzotriazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea (CID 72920930) is 1-[3-(benzotriazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[3-(benzotriazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The canonical SMILES for 1-[3-(benzotriazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea is Cc1nn(C)c(C)c1NC(=O)NCCCn1nnc2ccccc21.
What is the InChIKey of 1-[3-(benzotriazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The InChIKey is DBDLUXDXYGHOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O/c1-11-15(12(2)22(3)20-11)18-16(24)17-9-6-10-23-14-8-5-4-7-13(14)19-21-23/h4-5,7-8H,6,9-10H2,1-3H3,(H2,17,18,24).
What are the key properties of 1-[3-(benzotriazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea?
1-[3-(benzotriazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea has a molecular weight of 327.39 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzotriazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea is sourced from PubChem (CID 72920930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).