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

C16H18N6OS — CID 71856187

IUPAC1-(1,3-benzothiazol-2-yl)-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
SMILESCCc1nc2n(n1)CCCC2NC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C16H18N6OS/c1-2-13-19-14-11(7-5-9-22(14)21-13)17-15(23)20-16-18-10-6-3-4-8-12(10)24-16/h3-4,6,8,11H,2,5,7,9H2,1H3,(H2,17,18,20,23)
InChIKeyNBISDMZOKOGEAU-UHFFFAOYSA-N
MW342.43 g/mol
LogP3.11
Rot. Bonds3

About 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

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 (PubChem CID 71856187) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
PubChem CID71856187
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
SMILESCCc1nc2n(n1)CCCC2NC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C16H18N6OS/c1-2-13-19-14-11(7-5-9-22(14)21-13)17-15(23)20-16-18-10-6-3-4-8-12(10)24-16/h3-4,6,8,11H,2,5,7,9H2,1H3,(H2,17,18,20,23)
InChIKeyNBISDMZOKOGEAU-UHFFFAOYSA-N
XLogP3.11
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[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
3-amino-N-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-phenylpropanamide;dihydrochloride
CID 119954217
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
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-(1,3-benzothiazol-2-yl)-3-cycloheptylurea
CID 30264876
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-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-(1-pyridin-2-ylbutyl)urea
CID 84587077
1-(1,3-benzothiazol-2-yl)-3-[2-(2,6-dimethylpiperidin-1-yl)ethyl]urea
CID 91511220
1-(1,3-benzothiazol-2-yl)-3-[[(1R,3R)-3-[(1,3-benzothiazol-2-ylcarbamoylamino)methyl]cyclohexyl]methyl]urea
CID 27190983
N-(1,3-benzothiazol-2-yl)-1-propanoylpiperidine-3-carboxamide
CID 60527440
(2S)-N-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(3-propan-2-ylphenoxy)propanamide
CID 96537661

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc2n(n1)CCCC2NC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 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?
The InChIKey is NBISDMZOKOGEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-2-13-19-14-11(7-5-9-22(14)21-13)17-15(23)20-16-18-10-6-3-4-8-12(10)24-16/h3-4,6,8,11H,2,5,7,9H2,1H3,(H2,17,18,20,23).
What are the key properties of 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?
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 has a molecular weight of 342.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71856187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).