1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

C17H21N7O — CID 86797527

IUPAC1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCc1nn(C)c(C)c1CNC(=O)Nc1cccc(-c2ncn(C)n2)c1
InChIInChI=1S/C17H21N7O/c1-11-15(12(2)24(4)21-11)9-18-17(25)20-14-7-5-6-13(8-14)16-19-10-23(3)22-16/h5-8,10H,9H2,1-4H3,(H2,18,20,25)
InChIKeyFJXOIEVXWWPHDF-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.15
Rot. Bonds4

About 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (PubChem CID 86797527) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
PubChem CID86797527
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCc1nn(C)c(C)c1CNC(=O)Nc1cccc(-c2ncn(C)n2)c1
InChIInChI=1S/C17H21N7O/c1-11-15(12(2)24(4)21-11)9-18-17(25)20-14-7-5-6-13(8-14)16-19-10-23(3)22-16/h5-8,10H,9H2,1-4H3,(H2,18,20,25)
InChIKeyFJXOIEVXWWPHDF-UHFFFAOYSA-N
XLogP2.15
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (CID 86797527) is 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is Cc1nn(C)c(C)c1CNC(=O)Nc1cccc(-c2ncn(C)n2)c1.
What is the InChIKey of 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The InChIKey is FJXOIEVXWWPHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-11-15(12(2)24(4)21-11)9-18-17(25)20-14-7-5-6-13(8-14)16-19-10-23(3)22-16/h5-8,10H,9H2,1-4H3,(H2,18,20,25).
What are the key properties of 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea has a molecular weight of 339.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 86797527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).