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

C15H18N6O — CID 86797514

IUPAC1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea
SMILESCC(CC#N)N(C)C(=O)Nc1ccc(-c2ncn(C)n2)cc1
InChIInChI=1S/C15H18N6O/c1-11(8-9-16)21(3)15(22)18-13-6-4-12(5-7-13)14-17-10-20(2)19-14/h4-7,10-11H,8H2,1-3H3,(H,18,22)
InChIKeyRYCDIFKGHJKUGC-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.25
Rot. Bonds4

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

1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea (PubChem CID 86797514) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea
PubChem CID86797514
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea
SMILESCC(CC#N)N(C)C(=O)Nc1ccc(-c2ncn(C)n2)cc1
InChIInChI=1S/C15H18N6O/c1-11(8-9-16)21(3)15(22)18-13-6-4-12(5-7-13)14-17-10-20(2)19-14/h4-7,10-11H,8H2,1-3H3,(H,18,22)
InChIKeyRYCDIFKGHJKUGC-UHFFFAOYSA-N
XLogP2.25
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea?
The IUPAC name of 1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea (CID 86797514) is 1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea?
The canonical SMILES for 1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea is CC(CC#N)N(C)C(=O)Nc1ccc(-c2ncn(C)n2)cc1.
What is the InChIKey of 1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea?
The InChIKey is RYCDIFKGHJKUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O/c1-11(8-9-16)21(3)15(22)18-13-6-4-12(5-7-13)14-17-10-20(2)19-14/h4-7,10-11H,8H2,1-3H3,(H,18,22).
What are the key properties of 1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea?
1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea has a molecular weight of 298.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea is sourced from PubChem (CID 86797514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).