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

C19H16ClN7O2 — CID 135324767

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-hydroxyethyl)quinolin-3-yl]urea
SMILESCC(O)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccccc12
InChIInChI=1S/C19H16ClN7O2/c1-11(28)17-13-4-2-3-5-15(13)21-10-16(17)26-19(29)25-12-8-14(20)18(22-9-12)27-23-6-7-24-27/h2-11,28H,1H3,(H2,25,26,29)
InChIKeyXZDPIMOXXTUESE-UHFFFAOYSA-N
MW409.84 g/mol
LogP3.56
Rot. Bonds4

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

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-hydroxyethyl)quinolin-3-yl]urea (PubChem CID 135324767) has the molecular formula C19H16ClN7O2 and a molecular weight of 409.84 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-hydroxyethyl)quinolin-3-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-hydroxyethyl)quinolin-3-yl]urea
PubChem CID135324767
Molecular FormulaC19H16ClN7O2
Molecular Weight409.84 g/mol
Exact Mass409.11
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-hydroxyethyl)quinolin-3-yl]urea
SMILESCC(O)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccccc12
InChIInChI=1S/C19H16ClN7O2/c1-11(28)17-13-4-2-3-5-15(13)21-10-16(17)26-19(29)25-12-8-14(20)18(22-9-12)27-23-6-7-24-27/h2-11,28H,1H3,(H2,25,26,29)
InChIKeyXZDPIMOXXTUESE-UHFFFAOYSA-N
XLogP3.56
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-hydroxyethyl)quinolin-3-yl]urea?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-hydroxyethyl)quinolin-3-yl]urea (CID 135324767) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-hydroxyethyl)quinolin-3-yl]urea.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-hydroxyethyl)quinolin-3-yl]urea?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-hydroxyethyl)quinolin-3-yl]urea is CC(O)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-(1-hydroxyethyl)quinolin-3-yl]urea?
The InChIKey is XZDPIMOXXTUESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7O2/c1-11(28)17-13-4-2-3-5-15(13)21-10-16(17)26-19(29)25-12-8-14(20)18(22-9-12)27-23-6-7-24-27/h2-11,28H,1H3,(H2,25,26,29).
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-hydroxyethyl)quinolin-3-yl]urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-hydroxyethyl)quinolin-3-yl]urea has a molecular weight of 409.84 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-hydroxyethyl)quinolin-3-yl]urea is sourced from PubChem (CID 135324767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).