1-(2-methylpropyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea

C12H16N6O — CID 47040671

IUPAC1-(2-methylpropyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
SMILESCC(C)CNC(=O)Nc1ccc(-n2cncn2)nc1
InChIInChI=1S/C12H16N6O/c1-9(2)5-15-12(19)17-10-3-4-11(14-6-10)18-8-13-7-16-18/h3-4,6-9H,5H2,1-2H3,(H2,15,17,19)
InChIKeySZWBLUNFWQSRHM-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.44
Rot. Bonds4

About 1-(2-methylpropyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea

1-(2-methylpropyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea (PubChem CID 47040671) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
PubChem CID47040671
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name1-(2-methylpropyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
SMILESCC(C)CNC(=O)Nc1ccc(-n2cncn2)nc1
InChIInChI=1S/C12H16N6O/c1-9(2)5-15-12(19)17-10-3-4-11(14-6-10)18-8-13-7-16-18/h3-4,6-9H,5H2,1-2H3,(H2,15,17,19)
InChIKeySZWBLUNFWQSRHM-UHFFFAOYSA-N
XLogP1.44
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
The IUPAC name of 1-(2-methylpropyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea (CID 47040671) is 1-(2-methylpropyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(2-methylpropyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-(2-methylpropyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea is CC(C)CNC(=O)Nc1ccc(-n2cncn2)nc1.
What is the InChIKey of 1-(2-methylpropyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
The InChIKey is SZWBLUNFWQSRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-9(2)5-15-12(19)17-10-3-4-11(14-6-10)18-8-13-7-16-18/h3-4,6-9H,5H2,1-2H3,(H2,15,17,19).
What are the key properties of 1-(2-methylpropyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
1-(2-methylpropyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea has a molecular weight of 260.30 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea is sourced from PubChem (CID 47040671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).