1-(3-chlorophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea

C19H18ClN5O — CID 91906824

IUPAC1-(3-chlorophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2nnc3n2CCCC3)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C19H18ClN5O/c20-14-4-3-5-16(12-14)22-19(26)21-15-9-7-13(8-10-15)18-24-23-17-6-1-2-11-25(17)18/h3-5,7-10,12H,1-2,6,11H2,(H2,21,22,26)
InChIKeyGRJOTNHLRKDVDW-UHFFFAOYSA-N
MW367.84 g/mol
LogP4.58
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea

1-(3-chlorophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea (PubChem CID 91906824) has the molecular formula C19H18ClN5O and a molecular weight of 367.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
PubChem CID91906824
Molecular FormulaC19H18ClN5O
Molecular Weight367.84 g/mol
Exact Mass367.12
IUPAC Name1-(3-chlorophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2nnc3n2CCCC3)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C19H18ClN5O/c20-14-4-3-5-16(12-14)22-19(26)21-15-9-7-13(8-10-15)18-24-23-17-6-1-2-11-25(17)18/h3-5,7-10,12H,1-2,6,11H2,(H2,21,22,26)
InChIKeyGRJOTNHLRKDVDW-UHFFFAOYSA-N
XLogP4.58
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea (CID 91906824) is 1-(3-chlorophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea is O=C(Nc1ccc(-c2nnc3n2CCCC3)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea?
The InChIKey is GRJOTNHLRKDVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O/c20-14-4-3-5-16(12-14)22-19(26)21-15-9-7-13(8-10-15)18-24-23-17-6-1-2-11-25(17)18/h3-5,7-10,12H,1-2,6,11H2,(H2,21,22,26).
What are the key properties of 1-(3-chlorophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea?
1-(3-chlorophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea has a molecular weight of 367.84 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea is sourced from PubChem (CID 91906824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).