1-tert-butyl-3-(4-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)urea

C14H15ClN6O — CID 10914158

IUPAC1-tert-butyl-3-(4-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)urea
SMILESCC(C)(C)NC(=O)Nc1nnc2c(Cl)nc3ccccc3n12
InChIInChI=1S/C14H15ClN6O/c1-14(2,3)18-13(22)17-12-20-19-11-10(15)16-8-6-4-5-7-9(8)21(11)12/h4-7H,1-3H3,(H2,17,18,20,22)
InChIKeyCJZYJBDUBCIEPB-UHFFFAOYSA-N
MW318.77 g/mol
LogP2.85
Rot. Bonds1

About 1-tert-butyl-3-(4-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)urea

1-tert-butyl-3-(4-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)urea (PubChem CID 10914158) has the molecular formula C14H15ClN6O and a molecular weight of 318.77 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(4-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)urea
PubChem CID10914158
Molecular FormulaC14H15ClN6O
Molecular Weight318.77 g/mol
Exact Mass318.10
IUPAC Name1-tert-butyl-3-(4-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)urea
SMILESCC(C)(C)NC(=O)Nc1nnc2c(Cl)nc3ccccc3n12
InChIInChI=1S/C14H15ClN6O/c1-14(2,3)18-13(22)17-12-20-19-11-10(15)16-8-6-4-5-7-9(8)21(11)12/h4-7H,1-3H3,(H2,17,18,20,22)
InChIKeyCJZYJBDUBCIEPB-UHFFFAOYSA-N
XLogP2.85
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.77
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(4-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)urea?
The IUPAC name of 1-tert-butyl-3-(4-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)urea (CID 10914158) is 1-tert-butyl-3-(4-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(4-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(4-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)urea is CC(C)(C)NC(=O)Nc1nnc2c(Cl)nc3ccccc3n12.
What is the InChIKey of 1-tert-butyl-3-(4-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)urea?
The InChIKey is CJZYJBDUBCIEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6O/c1-14(2,3)18-13(22)17-12-20-19-11-10(15)16-8-6-4-5-7-9(8)21(11)12/h4-7H,1-3H3,(H2,17,18,20,22).
What are the key properties of 1-tert-butyl-3-(4-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)urea?
1-tert-butyl-3-(4-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)urea has a molecular weight of 318.77 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)urea is sourced from PubChem (CID 10914158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).