1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea

C17H21N7O — CID 72885852

IUPAC1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea
SMILESCc1cc2c(NC(=O)NCCCn3nc(C)nc3C)cccc2nn1
InChIInChI=1S/C17H21N7O/c1-11-10-14-15(6-4-7-16(14)22-21-11)20-17(25)18-8-5-9-24-13(3)19-12(2)23-24/h4,6-7,10H,5,8-9H2,1-3H3,(H2,18,20,25)
InChIKeyBZHZRESWGCGTHP-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.36
Rot. Bonds5

About 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea

1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea (PubChem CID 72885852) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea
PubChem CID72885852
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea
SMILESCc1cc2c(NC(=O)NCCCn3nc(C)nc3C)cccc2nn1
InChIInChI=1S/C17H21N7O/c1-11-10-14-15(6-4-7-16(14)22-21-11)20-17(25)18-8-5-9-24-13(3)19-12(2)23-24/h4,6-7,10H,5,8-9H2,1-3H3,(H2,18,20,25)
InChIKeyBZHZRESWGCGTHP-UHFFFAOYSA-N
XLogP2.36
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.36
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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Related Compounds

N-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide
CID 118783002
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea
CID 72891236
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
CID 72911944
1-(3-methylcinnolin-5-yl)-3-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]urea
CID 72853441
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 72889458
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
CID 72917481
1-(1,4-dimethyl-3-phenylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
CID 72910619
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-naphthalen-1-ylurea
CID 17264652
1-(4-fluorophenyl)-3-(3-methylcinnolin-5-yl)urea
CID 6409921
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-fluoro-2-hydroxybenzamide
CID 91777209
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methylcinnolin-5-yl)urea
CID 118782413
(2R)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylpropanamide
CID 126450922

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea?
The IUPAC name of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea (CID 72885852) is 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea.
What is the SMILES notation for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea?
The canonical SMILES for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea is Cc1cc2c(NC(=O)NCCCn3nc(C)nc3C)cccc2nn1.
What is the InChIKey of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea?
The InChIKey is BZHZRESWGCGTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-11-10-14-15(6-4-7-16(14)22-21-11)20-17(25)18-8-5-9-24-13(3)19-12(2)23-24/h4,6-7,10H,5,8-9H2,1-3H3,(H2,18,20,25).
What are the key properties of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea?
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea has a molecular weight of 339.40 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea is sourced from PubChem (CID 72885852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).