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

C15H17ClN6O3 — CID 118768407

IUPAC1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCn1cnnc1CCNC(=O)Nc1cc(Cl)c2c(c1)NC(=O)CO2
InChIInChI=1S/C15H17ClN6O3/c1-2-22-8-18-21-12(22)3-4-17-15(24)19-9-5-10(16)14-11(6-9)20-13(23)7-25-14/h5-6,8H,2-4,7H2,1H3,(H,20,23)(H2,17,19,24)
InChIKeyLDLMYMPPNMIONS-UHFFFAOYSA-N
MW364.79 g/mol
LogP1.65
Rot. Bonds5

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

1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 118768407) has the molecular formula C15H17ClN6O3 and a molecular weight of 364.79 g/mol. Its IUPAC name is 1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID118768407
Molecular FormulaC15H17ClN6O3
Molecular Weight364.79 g/mol
Exact Mass364.11
IUPAC Name1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCn1cnnc1CCNC(=O)Nc1cc(Cl)c2c(c1)NC(=O)CO2
InChIInChI=1S/C15H17ClN6O3/c1-2-22-8-18-21-12(22)3-4-17-15(24)19-9-5-10(16)14-11(6-9)20-13(23)7-25-14/h5-6,8H,2-4,7H2,1H3,(H,20,23)(H2,17,19,24)
InChIKeyLDLMYMPPNMIONS-UHFFFAOYSA-N
XLogP1.65
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]urea (CID 118768407) is 1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]urea is CCn1cnnc1CCNC(=O)Nc1cc(Cl)c2c(c1)NC(=O)CO2.
What is the InChIKey of 1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is LDLMYMPPNMIONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O3/c1-2-22-8-18-21-12(22)3-4-17-15(24)19-9-5-10(16)14-11(6-9)20-13(23)7-25-14/h5-6,8H,2-4,7H2,1H3,(H,20,23)(H2,17,19,24).
What are the key properties of 1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]urea?
1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 364.79 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 118768407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).