7-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine

C16H13N7S3 — CID 133426794

IUPAC7-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCSc1nc2ncnc(Sc3nnc(-c4ccncc4)n3C3CC3)c2s1
InChIInChI=1S/C16H13N7S3/c1-24-16-20-12-11(25-16)14(19-8-18-12)26-15-22-21-13(23(15)10-2-3-10)9-4-6-17-7-5-9/h4-8,10H,2-3H2,1H3
InChIKeyRQZPLTXQPLGTJB-UHFFFAOYSA-N
MW399.53 g/mol
LogP3.95
Rot. Bonds5

About 7-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine

7-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine (PubChem CID 133426794) has the molecular formula C16H13N7S3 and a molecular weight of 399.53 g/mol. Its IUPAC name is 7-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
PubChem CID133426794
Molecular FormulaC16H13N7S3
Molecular Weight399.53 g/mol
Exact Mass399.04
IUPAC Name7-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCSc1nc2ncnc(Sc3nnc(-c4ccncc4)n3C3CC3)c2s1
InChIInChI=1S/C16H13N7S3/c1-24-16-20-12-11(25-16)14(19-8-18-12)26-15-22-21-13(23(15)10-2-3-10)9-4-6-17-7-5-9/h4-8,10H,2-3H2,1H3
InChIKeyRQZPLTXQPLGTJB-UHFFFAOYSA-N
XLogP3.95
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133426922
7-[[4-(2-methylprop-2-enyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133444053
7-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133427537
7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133427194
4-(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 862853
2-methylsulfanyl-7-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,3]thiazolo[4,5-d]pyrimidine
CID 133444025
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole
CID 43036230
7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133464852
4-[4-cyclopropyl-5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 75433528
6-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133426790
4-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 24670996
1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-2-carboxamide
CID 133424932

Frequently Asked Questions

What is the IUPAC name of 7-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 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) is 7-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine is CSc1nc2ncnc(Sc3nnc(-c4ccncc4)n3C3CC3)c2s1.
What is the InChIKey of 7-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
The InChIKey is RQZPLTXQPLGTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7S3/c1-24-16-20-12-11(25-16)14(19-8-18-12)26-15-22-21-13(23(15)10-2-3-10)9-4-6-17-7-5-9/h4-8,10H,2-3H2,1H3.
What are the key properties of 7-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
7-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine has a molecular weight of 399.53 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 133426794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).