1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea

C17H23N5OS — CID 86987108

IUPAC1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
SMILESCSc1ccccc1NC(=O)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C17H23N5OS/c1-24-14-8-5-4-7-13(14)19-17(23)18-11-10-16-21-20-15-9-3-2-6-12-22(15)16/h4-5,7-8H,2-3,6,9-12H2,1H3,(H2,18,19,23)
InChIKeyMDSHVSCQCOGRJU-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.09
Rot. Bonds5

About 1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea

1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea (PubChem CID 86987108) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
PubChem CID86987108
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
SMILESCSc1ccccc1NC(=O)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C17H23N5OS/c1-24-14-8-5-4-7-13(14)19-17(23)18-11-10-16-21-20-15-9-3-2-6-12-22(15)16/h4-5,7-8H,2-3,6,9-12H2,1H3,(H2,18,19,23)
InChIKeyMDSHVSCQCOGRJU-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-fluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]phenyl]acetamide
CID 86988340
1-(4-methoxyphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 51326159
1-(3-chloro-2-ethoxyphenyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
CID 71972782
1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 16609027
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 55576052
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 55590441
2-(4-methylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47017167
N-[4-[1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]ethyl]phenyl]propanamide
CID 55683663
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 51307429
(2S,3R)-2-hydroxy-2-methyl-3-phenyl-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 99635701
(2R,3R)-2-hydroxy-2-methyl-3-phenyl-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 99635703

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
The IUPAC name of 1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea (CID 86987108) is 1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
The canonical SMILES for 1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea is CSc1ccccc1NC(=O)NCCc1nnc2n1CCCCC2.
What is the InChIKey of 1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
The InChIKey is MDSHVSCQCOGRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-24-14-8-5-4-7-13(14)19-17(23)18-11-10-16-21-20-15-9-3-2-6-12-22(15)16/h4-5,7-8H,2-3,6,9-12H2,1H3,(H2,18,19,23).
What are the key properties of 1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea has a molecular weight of 345.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea is sourced from PubChem (CID 86987108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).