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

C20H16ClN7O — CID 142425530

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropylquinolin-3-yl)urea
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2ccccc2c1C1CC1
InChIInChI=1S/C20H16ClN7O/c21-15-9-13(10-23-19(15)28-24-7-8-25-28)26-20(29)27-17-11-22-16-4-2-1-3-14(16)18(17)12-5-6-12/h1-4,7-12H,5-6H2,(H2,26,27,29)
InChIKeyLTBAQHOCUVJVEN-UHFFFAOYSA-N
MW405.85 g/mol
LogP4.39
Rot. Bonds4

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

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropylquinolin-3-yl)urea (PubChem CID 142425530) has the molecular formula C20H16ClN7O and a molecular weight of 405.85 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropylquinolin-3-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropylquinolin-3-yl)urea
PubChem CID142425530
Molecular FormulaC20H16ClN7O
Molecular Weight405.85 g/mol
Exact Mass405.11
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropylquinolin-3-yl)urea
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2ccccc2c1C1CC1
InChIInChI=1S/C20H16ClN7O/c21-15-9-13(10-23-19(15)28-24-7-8-25-28)26-20(29)27-17-11-22-16-4-2-1-3-14(16)18(17)12-5-6-12/h1-4,7-12H,5-6H2,(H2,26,27,29)
InChIKeyLTBAQHOCUVJVEN-UHFFFAOYSA-N
XLogP4.39
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 54.39
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-cyclopropylquinolin-3-yl)urea?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropylquinolin-3-yl)urea (CID 142425530) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropylquinolin-3-yl)urea.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropylquinolin-3-yl)urea?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropylquinolin-3-yl)urea is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2ccccc2c1C1CC1.
What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropylquinolin-3-yl)urea?
The InChIKey is LTBAQHOCUVJVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN7O/c21-15-9-13(10-23-19(15)28-24-7-8-25-28)26-20(29)27-17-11-22-16-4-2-1-3-14(16)18(17)12-5-6-12/h1-4,7-12H,5-6H2,(H2,26,27,29).
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropylquinolin-3-yl)urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropylquinolin-3-yl)urea has a molecular weight of 405.85 g/mol, XLogP of 4.39, 4 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-cyclopropylquinolin-3-yl)urea is sourced from PubChem (CID 142425530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).