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

C16H20FN5OS — CID 75377536

IUPAC1-[2-(2-fluorophenyl)sulfanylethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
SMILESCc1nc2n(n1)CCCC2NC(=O)NCCSc1ccccc1F
InChIInChI=1S/C16H20FN5OS/c1-11-19-15-13(6-4-9-22(15)21-11)20-16(23)18-8-10-24-14-7-3-2-5-12(14)17/h2-3,5,7,13H,4,6,8-10H2,1H3,(H2,18,20,23)
InChIKeyAOXCQVDURMEBIH-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.65
Rot. Bonds5

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

1-[2-(2-fluorophenyl)sulfanylethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea (PubChem CID 75377536) has the molecular formula C16H20FN5OS and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)sulfanylethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)sulfanylethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
PubChem CID75377536
Molecular FormulaC16H20FN5OS
Molecular Weight349.44 g/mol
Exact Mass349.14
IUPAC Name1-[2-(2-fluorophenyl)sulfanylethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
SMILESCc1nc2n(n1)CCCC2NC(=O)NCCSc1ccccc1F
InChIInChI=1S/C16H20FN5OS/c1-11-19-15-13(6-4-9-22(15)21-11)20-16(23)18-8-10-24-14-7-3-2-5-12(14)17/h2-3,5,7,13H,4,6,8-10H2,1H3,(H2,18,20,23)
InChIKeyAOXCQVDURMEBIH-UHFFFAOYSA-N
XLogP2.65
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)sulfanylethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
The IUPAC name of 1-[2-(2-fluorophenyl)sulfanylethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea (CID 75377536) is 1-[2-(2-fluorophenyl)sulfanylethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea.
What is the SMILES notation for 1-[2-(2-fluorophenyl)sulfanylethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
The canonical SMILES for 1-[2-(2-fluorophenyl)sulfanylethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea is Cc1nc2n(n1)CCCC2NC(=O)NCCSc1ccccc1F.
What is the InChIKey of 1-[2-(2-fluorophenyl)sulfanylethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
The InChIKey is AOXCQVDURMEBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5OS/c1-11-19-15-13(6-4-9-22(15)21-11)20-16(23)18-8-10-24-14-7-3-2-5-12(14)17/h2-3,5,7,13H,4,6,8-10H2,1H3,(H2,18,20,23).
What are the key properties of 1-[2-(2-fluorophenyl)sulfanylethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
1-[2-(2-fluorophenyl)sulfanylethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea has a molecular weight of 349.44 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)sulfanylethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea is sourced from PubChem (CID 75377536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).