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

C17H23N5OS — CID 100729530

IUPAC1-[(1R)-1-(2-methylsulfanylphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
SMILESCSc1ccccc1[C@@H](C)NC(=O)N[C@@H]1CCc2nc(C)nn2C1
InChIInChI=1S/C17H23N5OS/c1-11(14-6-4-5-7-15(14)24-3)18-17(23)20-13-8-9-16-19-12(2)21-22(16)10-13/h4-7,11,13H,8-10H2,1-3H3,(H2,18,20,23)/t11-,13-/m1/s1
InChIKeyKIKQOYAFMFNPGU-DGCLKSJQSA-N
MW345.47 g/mol
LogP2.68
Rot. Bonds4

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

1-[(1R)-1-(2-methylsulfanylphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea (PubChem CID 100729530) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[(1R)-1-(2-methylsulfanylphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(2-methylsulfanylphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
PubChem CID100729530
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-[(1R)-1-(2-methylsulfanylphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
SMILESCSc1ccccc1[C@@H](C)NC(=O)N[C@@H]1CCc2nc(C)nn2C1
InChIInChI=1S/C17H23N5OS/c1-11(14-6-4-5-7-15(14)24-3)18-17(23)20-13-8-9-16-19-12(2)21-22(16)10-13/h4-7,11,13H,8-10H2,1-3H3,(H2,18,20,23)/t11-,13-/m1/s1
InChIKeyKIKQOYAFMFNPGU-DGCLKSJQSA-N
XLogP2.68
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1R)-1-(2-methylsulfanylphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea with MolForge

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Related Compounds

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CID 166532852
(2R)-2-[[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 95312243
3-amino-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzamide;hydrochloride
CID 119770741
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CID 95979079
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CID 154801893
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 75389088
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CID 154797764
1-[(2-ethoxy-4-methylphenyl)methyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
CID 124572180
(6R)-N-[(2S)-1-(2-fluorophenyl)propan-2-yl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-methylsulfanylphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The IUPAC name of 1-[(1R)-1-(2-methylsulfanylphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea (CID 100729530) is 1-[(1R)-1-(2-methylsulfanylphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(2-methylsulfanylphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The canonical SMILES for 1-[(1R)-1-(2-methylsulfanylphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea is CSc1ccccc1[C@@H](C)NC(=O)N[C@@H]1CCc2nc(C)nn2C1.
What is the InChIKey of 1-[(1R)-1-(2-methylsulfanylphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The InChIKey is KIKQOYAFMFNPGU-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-11(14-6-4-5-7-15(14)24-3)18-17(23)20-13-8-9-16-19-12(2)21-22(16)10-13/h4-7,11,13H,8-10H2,1-3H3,(H2,18,20,23)/t11-,13-/m1/s1.
What are the key properties of 1-[(1R)-1-(2-methylsulfanylphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
1-[(1R)-1-(2-methylsulfanylphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea has a molecular weight of 345.47 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-methylsulfanylphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea is sourced from PubChem (CID 100729530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).