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

C16H21N5O2S — CID 97054229

IUPAC1-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
SMILESCCc1nc2n(n1)CCC[C@@H]2NC(=O)Nc1cccc([S@@](C)=O)c1
InChIInChI=1S/C16H21N5O2S/c1-3-14-19-15-13(8-5-9-21(15)20-14)18-16(22)17-11-6-4-7-12(10-11)24(2)23/h4,6-7,10,13H,3,5,8-9H2,1-2H3,(H2,17,18,22)/t13-,24+/m0/s1
InChIKeyNWDUJIDUWOCQSZ-RKNYENMMSA-N
MW347.44 g/mol
LogP2.23
Rot. Bonds4

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

1-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea (PubChem CID 97054229) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea.

Molecular Properties

Compound Name1-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
PubChem CID97054229
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name1-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
SMILESCCc1nc2n(n1)CCC[C@@H]2NC(=O)Nc1cccc([S@@](C)=O)c1
InChIInChI=1S/C16H21N5O2S/c1-3-14-19-15-13(8-5-9-21(15)20-14)18-16(22)17-11-6-4-7-12(10-11)24(2)23/h4,6-7,10,13H,3,5,8-9H2,1-2H3,(H2,17,18,22)/t13-,24+/m0/s1
InChIKeyNWDUJIDUWOCQSZ-RKNYENMMSA-N
XLogP2.23
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(2H-benzotriazol-5-yl)-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 75431637
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
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-[4-(ethoxymethyl)phenyl]-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 71972104
1-(1,3-benzothiazol-2-yl)-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 71856187
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
1-(2-cyano-4-fluorophenyl)-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
CID 97054284
1-(2,3-dihydro-1H-inden-5-yl)-3-[(8R)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
CID 97063175
1-[(1R)-1-(3-cyanophenyl)ethyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
CID 96537541
1-(1-cyclopentylpiperidin-4-yl)-3-(3-methylsulfinylphenyl)urea
CID 71978939
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(8R)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
CID 97054164
2-(4-aminophenyl)-N-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)acetamide;dihydrochloride
CID 119900239

Frequently Asked Questions

What is the IUPAC name of 1-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea?
The IUPAC name of 1-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea (CID 97054229) is 1-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea.
What is the SMILES notation for 1-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea?
The canonical SMILES for 1-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea is CCc1nc2n(n1)CCC[C@@H]2NC(=O)Nc1cccc([S@@](C)=O)c1.
What is the InChIKey of 1-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea?
The InChIKey is NWDUJIDUWOCQSZ-RKNYENMMSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-3-14-19-15-13(8-5-9-21(15)20-14)18-16(22)17-11-6-4-7-12(10-11)24(2)23/h4,6-7,10,13H,3,5,8-9H2,1-2H3,(H2,17,18,22)/t13-,24+/m0/s1.
What are the key properties of 1-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea?
1-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea has a molecular weight of 347.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea is sourced from PubChem (CID 97054229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).