1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea

C16H20N6O2 — CID 47040646

IUPAC1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
SMILESO=C(Nc1ccc(-n2cncn2)nc1)N(CC1CCOC1)C1CC1
InChIInChI=1S/C16H20N6O2/c23-16(21(14-2-3-14)8-12-5-6-24-9-12)20-13-1-4-15(18-7-13)22-11-17-10-19-22/h1,4,7,10-12,14H,2-3,5-6,8-9H2,(H,20,23)
InChIKeyUMRAJIMRZQFECI-UHFFFAOYSA-N
MW328.38 g/mol
LogP1.70
Rot. Bonds5

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

1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea (PubChem CID 47040646) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
PubChem CID47040646
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
SMILESO=C(Nc1ccc(-n2cncn2)nc1)N(CC1CCOC1)C1CC1
InChIInChI=1S/C16H20N6O2/c23-16(21(14-2-3-14)8-12-5-6-24-9-12)20-13-1-4-15(18-7-13)22-11-17-10-19-22/h1,4,7,10-12,14H,2-3,5-6,8-9H2,(H,20,23)
InChIKeyUMRAJIMRZQFECI-UHFFFAOYSA-N
XLogP1.70
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
The IUPAC name of 1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea (CID 47040646) is 1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea is O=C(Nc1ccc(-n2cncn2)nc1)N(CC1CCOC1)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
The InChIKey is UMRAJIMRZQFECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c23-16(21(14-2-3-14)8-12-5-6-24-9-12)20-13-1-4-15(18-7-13)22-11-17-10-19-22/h1,4,7,10-12,14H,2-3,5-6,8-9H2,(H,20,23).
What are the key properties of 1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea has a molecular weight of 328.38 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea is sourced from PubChem (CID 47040646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).