2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole

C17H13N5S2 — CID 43036230

IUPAC2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole
SMILESc1ccc2sc(Sc3nnc(-c4ccncc4)n3C3CC3)nc2c1
InChIInChI=1S/C17H13N5S2/c1-2-4-14-13(3-1)19-17(23-14)24-16-21-20-15(22(16)12-5-6-12)11-7-9-18-10-8-11/h1-4,7-10,12H,5-6H2
InChIKeyIDRVGANCFRNRMA-UHFFFAOYSA-N
MW351.46 g/mol
LogP4.44
Rot. Bonds4

About 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole

2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole (PubChem CID 43036230) has the molecular formula C17H13N5S2 and a molecular weight of 351.46 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole
PubChem CID43036230
Molecular FormulaC17H13N5S2
Molecular Weight351.46 g/mol
Exact Mass351.06
IUPAC Name2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole
SMILESc1ccc2sc(Sc3nnc(-c4ccncc4)n3C3CC3)nc2c1
InChIInChI=1S/C17H13N5S2/c1-2-4-14-13(3-1)19-17(23-14)24-16-21-20-15(22(16)12-5-6-12)11-7-9-18-10-8-11/h1-4,7-10,12H,5-6H2
InChIKeyIDRVGANCFRNRMA-UHFFFAOYSA-N
XLogP4.44
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole with MolForge

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Related Compounds

7-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133426794
2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole;hydrochloride
CID 154908241
4-(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 862853
2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid
CID 18707682
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 41133986
methyl 4-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate
CID 133426789
2-(1-methyltetrazol-5-yl)sulfanyl-1,3-benzothiazole
CID 18707851
4-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 24670996
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 24578082
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 121186528
3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2,4-oxadiazole
CID 30794126
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole
CID 18707808

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole (CID 43036230) is 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole is c1ccc2sc(Sc3nnc(-c4ccncc4)n3C3CC3)nc2c1.
What is the InChIKey of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole?
The InChIKey is IDRVGANCFRNRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5S2/c1-2-4-14-13(3-1)19-17(23-14)24-16-21-20-15(22(16)12-5-6-12)11-7-9-18-10-8-11/h1-4,7-10,12H,5-6H2.
What are the key properties of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole?
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole has a molecular weight of 351.46 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 43036230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).