1-(6-bromo-4-methylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

C18H13BrClN7O — CID 135324862

IUPAC1-(6-bromo-4-methylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCc1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(Br)cc12
InChIInChI=1S/C18H13BrClN7O/c1-10-13-6-11(19)2-3-15(13)21-9-16(10)26-18(28)25-12-7-14(20)17(22-8-12)27-23-4-5-24-27/h2-9H,1H3,(H2,25,26,28)
InChIKeyTZXHPBGONQJELK-UHFFFAOYSA-N
MW458.71 g/mol
LogP4.58
Rot. Bonds3

About 1-(6-bromo-4-methylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

1-(6-bromo-4-methylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 135324862) has the molecular formula C18H13BrClN7O and a molecular weight of 458.71 g/mol. Its IUPAC name is 1-(6-bromo-4-methylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(6-bromo-4-methylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
PubChem CID135324862
Molecular FormulaC18H13BrClN7O
Molecular Weight458.71 g/mol
Exact Mass457.01
IUPAC Name1-(6-bromo-4-methylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCc1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(Br)cc12
InChIInChI=1S/C18H13BrClN7O/c1-10-13-6-11(19)2-3-15(13)21-9-16(10)26-18(28)25-12-7-14(20)17(22-8-12)27-23-4-5-24-27/h2-9H,1H3,(H2,25,26,28)
InChIKeyTZXHPBGONQJELK-UHFFFAOYSA-N
XLogP4.58
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.71
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-4-methylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The IUPAC name of 1-(6-bromo-4-methylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 135324862) is 1-(6-bromo-4-methylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(6-bromo-4-methylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-(6-bromo-4-methylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is Cc1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(Br)cc12.
What is the InChIKey of 1-(6-bromo-4-methylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The InChIKey is TZXHPBGONQJELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN7O/c1-10-13-6-11(19)2-3-15(13)21-9-16(10)26-18(28)25-12-7-14(20)17(22-8-12)27-23-4-5-24-27/h2-9H,1H3,(H2,25,26,28).
What are the key properties of 1-(6-bromo-4-methylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
1-(6-bromo-4-methylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 458.71 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-4-methylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 135324862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).