1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

C16H17N5OS — CID 86795205

IUPAC1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
SMILESO=C(NCc1nnc2ccccn12)NC1CCCc2sccc21
InChIInChI=1S/C16H17N5OS/c22-16(18-12-4-3-5-13-11(12)7-9-23-13)17-10-15-20-19-14-6-1-2-8-21(14)15/h1-2,6-9,12H,3-5,10H2,(H2,17,18,22)
InChIKeyDBDZWGCLLXJMHF-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.67
Rot. Bonds3

About 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea (PubChem CID 86795205) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
PubChem CID86795205
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
SMILESO=C(NCc1nnc2ccccn12)NC1CCCc2sccc21
InChIInChI=1S/C16H17N5OS/c22-16(18-12-4-3-5-13-11(12)7-9-23-13)17-10-15-20-19-14-6-1-2-8-21(14)15/h1-2,6-9,12H,3-5,10H2,(H2,17,18,22)
InChIKeyDBDZWGCLLXJMHF-UHFFFAOYSA-N
XLogP2.67
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea with MolForge

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Related Compounds

1-(3,4-dihydro-2H-thiochromen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 71941343
1-[(2R,3R)-2-phenyloxolan-3-yl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 95971556
N-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)methyl]benzamide
CID 86795207
2-cyclohexyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 39761250
2-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 42917710
cis-(1S,2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 93365838
N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 60717518
2-amino-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 64823445
2-amino-2-cyclopropyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 61273646
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 154800221
1-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 97086236
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 94176973

Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The IUPAC name of 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea (CID 86795205) is 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea is O=C(NCc1nnc2ccccn12)NC1CCCc2sccc21.
What is the InChIKey of 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The InChIKey is DBDZWGCLLXJMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c22-16(18-12-4-3-5-13-11(12)7-9-23-13)17-10-15-20-19-14-6-1-2-8-21(14)15/h1-2,6-9,12H,3-5,10H2,(H2,17,18,22).
What are the key properties of 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea has a molecular weight of 327.41 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea is sourced from PubChem (CID 86795205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).