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

C20H18ClN7O — CID 142425488

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-propan-2-ylquinolin-3-yl)urea
SMILESCC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccccc12
InChIInChI=1S/C20H18ClN7O/c1-12(2)18-14-5-3-4-6-16(14)22-11-17(18)27-20(29)26-13-9-15(21)19(23-10-13)28-24-7-8-25-28/h3-12H,1-2H3,(H2,26,27,29)
InChIKeyGOOLORJXTAGMCL-UHFFFAOYSA-N
MW407.87 g/mol
LogP4.63
Rot. Bonds4

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

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-propan-2-ylquinolin-3-yl)urea (PubChem CID 142425488) has the molecular formula C20H18ClN7O and a molecular weight of 407.87 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-propan-2-ylquinolin-3-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-propan-2-ylquinolin-3-yl)urea
PubChem CID142425488
Molecular FormulaC20H18ClN7O
Molecular Weight407.87 g/mol
Exact Mass407.13
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-propan-2-ylquinolin-3-yl)urea
SMILESCC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccccc12
InChIInChI=1S/C20H18ClN7O/c1-12(2)18-14-5-3-4-6-16(14)22-11-17(18)27-20(29)26-13-9-15(21)19(23-10-13)28-24-7-8-25-28/h3-12H,1-2H3,(H2,26,27,29)
InChIKeyGOOLORJXTAGMCL-UHFFFAOYSA-N
XLogP4.63
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 54.63
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-propan-2-ylquinolin-3-yl)urea?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-propan-2-ylquinolin-3-yl)urea (CID 142425488) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-propan-2-ylquinolin-3-yl)urea.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-propan-2-ylquinolin-3-yl)urea?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-propan-2-ylquinolin-3-yl)urea is CC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccccc12.
What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-propan-2-ylquinolin-3-yl)urea?
The InChIKey is GOOLORJXTAGMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O/c1-12(2)18-14-5-3-4-6-16(14)22-11-17(18)27-20(29)26-13-9-15(21)19(23-10-13)28-24-7-8-25-28/h3-12H,1-2H3,(H2,26,27,29).
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-propan-2-ylquinolin-3-yl)urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-propan-2-ylquinolin-3-yl)urea has a molecular weight of 407.87 g/mol, XLogP of 4.63, 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-propan-2-ylquinolin-3-yl)urea is sourced from PubChem (CID 142425488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).