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

C17H23N5OS — CID 71923246

IUPAC1-[3-(ethylsulfanylmethyl)phenyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
SMILESCCSCc1cccc(NC(=O)NC2CCCn3nc(C)nc32)c1
InChIInChI=1S/C17H23N5OS/c1-3-24-11-13-6-4-7-14(10-13)19-17(23)20-15-8-5-9-22-16(15)18-12(2)21-22/h4,6-7,10,15H,3,5,8-9,11H2,1-2H3,(H2,19,20,23)
InChIKeyOGWQBIZHEDZUEQ-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.50
Rot. Bonds5

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

1-[3-(ethylsulfanylmethyl)phenyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea (PubChem CID 71923246) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[3-(ethylsulfanylmethyl)phenyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea.

Molecular Properties

Compound Name1-[3-(ethylsulfanylmethyl)phenyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
PubChem CID71923246
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-[3-(ethylsulfanylmethyl)phenyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
SMILESCCSCc1cccc(NC(=O)NC2CCCn3nc(C)nc32)c1
InChIInChI=1S/C17H23N5OS/c1-3-24-11-13-6-4-7-14(10-13)19-17(23)20-15-8-5-9-22-16(15)18-12(2)21-22/h4,6-7,10,15H,3,5,8-9,11H2,1-2H3,(H2,19,20,23)
InChIKeyOGWQBIZHEDZUEQ-UHFFFAOYSA-N
XLogP3.50
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 96990190
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CID 136513308
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CID 111930602
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1-(3-ethoxy-4-methylphenyl)-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 71972136
1-[(1S)-cyclohex-3-en-1-yl]-3-[(8R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
CID 96995511
1-[(1S)-cyclohex-3-en-1-yl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
CID 96995510
1-[(8R)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-(2-methyl-1,3-benzoxazol-6-yl)urea
CID 97054067

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfanylmethyl)phenyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
The IUPAC name of 1-[3-(ethylsulfanylmethyl)phenyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea (CID 71923246) is 1-[3-(ethylsulfanylmethyl)phenyl]-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-[3-(ethylsulfanylmethyl)phenyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
The canonical SMILES for 1-[3-(ethylsulfanylmethyl)phenyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea is CCSCc1cccc(NC(=O)NC2CCCn3nc(C)nc32)c1.
What is the InChIKey of 1-[3-(ethylsulfanylmethyl)phenyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
The InChIKey is OGWQBIZHEDZUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-3-24-11-13-6-4-7-14(10-13)19-17(23)20-15-8-5-9-22-16(15)18-12(2)21-22/h4,6-7,10,15H,3,5,8-9,11H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[3-(ethylsulfanylmethyl)phenyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
1-[3-(ethylsulfanylmethyl)phenyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea has a molecular weight of 345.47 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylsulfanylmethyl)phenyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea is sourced from PubChem (CID 71923246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).