1-(6-chloro-3-oxo-4H-1,4-benzoxazin-8-yl)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea

C15H15ClN6O3 — CID 146088079

IUPAC1-(6-chloro-3-oxo-4H-1,4-benzoxazin-8-yl)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea
SMILESO=C1COc2c(cc(Cl)cc2NC(=O)NCc2nncn2C2CC2)N1
InChIInChI=1S/C15H15ClN6O3/c16-8-3-10-14(25-6-13(23)19-10)11(4-8)20-15(24)17-5-12-21-18-7-22(12)9-1-2-9/h3-4,7,9H,1-2,5-6H2,(H,19,23)(H2,17,20,24)
InChIKeyGGMURRXXYDSFBO-UHFFFAOYSA-N
MW362.78 g/mol
LogP1.92
Rot. Bonds4

About 1-(6-chloro-3-oxo-4H-1,4-benzoxazin-8-yl)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea

1-(6-chloro-3-oxo-4H-1,4-benzoxazin-8-yl)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 146088079) has the molecular formula C15H15ClN6O3 and a molecular weight of 362.78 g/mol. Its IUPAC name is 1-(6-chloro-3-oxo-4H-1,4-benzoxazin-8-yl)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(6-chloro-3-oxo-4H-1,4-benzoxazin-8-yl)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID146088079
Molecular FormulaC15H15ClN6O3
Molecular Weight362.78 g/mol
Exact Mass362.09
IUPAC Name1-(6-chloro-3-oxo-4H-1,4-benzoxazin-8-yl)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea
SMILESO=C1COc2c(cc(Cl)cc2NC(=O)NCc2nncn2C2CC2)N1
InChIInChI=1S/C15H15ClN6O3/c16-8-3-10-14(25-6-13(23)19-10)11(4-8)20-15(24)17-5-12-21-18-7-22(12)9-1-2-9/h3-4,7,9H,1-2,5-6H2,(H,19,23)(H2,17,20,24)
InChIKeyGGMURRXXYDSFBO-UHFFFAOYSA-N
XLogP1.92
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.78
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-oxo-4H-1,4-benzoxazin-8-yl)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-(6-chloro-3-oxo-4H-1,4-benzoxazin-8-yl)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea (CID 146088079) is 1-(6-chloro-3-oxo-4H-1,4-benzoxazin-8-yl)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(6-chloro-3-oxo-4H-1,4-benzoxazin-8-yl)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-(6-chloro-3-oxo-4H-1,4-benzoxazin-8-yl)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea is O=C1COc2c(cc(Cl)cc2NC(=O)NCc2nncn2C2CC2)N1.
What is the InChIKey of 1-(6-chloro-3-oxo-4H-1,4-benzoxazin-8-yl)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is GGMURRXXYDSFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6O3/c16-8-3-10-14(25-6-13(23)19-10)11(4-8)20-15(24)17-5-12-21-18-7-22(12)9-1-2-9/h3-4,7,9H,1-2,5-6H2,(H,19,23)(H2,17,20,24).
What are the key properties of 1-(6-chloro-3-oxo-4H-1,4-benzoxazin-8-yl)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea?
1-(6-chloro-3-oxo-4H-1,4-benzoxazin-8-yl)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 362.78 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-oxo-4H-1,4-benzoxazin-8-yl)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 146088079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).