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

C18H14ClN7O — CID 142425498

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylquinolin-3-yl)urea
SMILESCc1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccccc12
InChIInChI=1S/C18H14ClN7O/c1-11-13-4-2-3-5-15(13)20-10-16(11)25-18(27)24-12-8-14(19)17(21-9-12)26-22-6-7-23-26/h2-10H,1H3,(H2,24,25,27)
InChIKeyMIBXENSQLRBLTQ-UHFFFAOYSA-N
MW379.81 g/mol
LogP3.82
Rot. Bonds3

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

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylquinolin-3-yl)urea (PubChem CID 142425498) has the molecular formula C18H14ClN7O and a molecular weight of 379.81 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylquinolin-3-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylquinolin-3-yl)urea
PubChem CID142425498
Molecular FormulaC18H14ClN7O
Molecular Weight379.81 g/mol
Exact Mass379.09
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylquinolin-3-yl)urea
SMILESCc1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccccc12
InChIInChI=1S/C18H14ClN7O/c1-11-13-4-2-3-5-15(13)20-10-16(11)25-18(27)24-12-8-14(19)17(21-9-12)26-22-6-7-23-26/h2-10H,1H3,(H2,24,25,27)
InChIKeyMIBXENSQLRBLTQ-UHFFFAOYSA-N
XLogP3.82
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylquinolin-3-yl)urea?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylquinolin-3-yl)urea (CID 142425498) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylquinolin-3-yl)urea.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylquinolin-3-yl)urea?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylquinolin-3-yl)urea is Cc1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccccc12.
What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylquinolin-3-yl)urea?
The InChIKey is MIBXENSQLRBLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN7O/c1-11-13-4-2-3-5-15(13)20-10-16(11)25-18(27)24-12-8-14(19)17(21-9-12)26-22-6-7-23-26/h2-10H,1H3,(H2,24,25,27).
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylquinolin-3-yl)urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylquinolin-3-yl)urea has a molecular weight of 379.81 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylquinolin-3-yl)urea is sourced from PubChem (CID 142425498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).