4-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine

C19H12N6S2 — CID 155949935

IUPAC4-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
SMILESc1ccc(-n2c(Sc3ncnc4sccc34)nnc2-c2ccccn2)cc1
InChIInChI=1S/C19H12N6S2/c1-2-6-13(7-3-1)25-16(15-8-4-5-10-20-15)23-24-19(25)27-18-14-9-11-26-17(14)21-12-22-18/h1-12H
InChIKeyDLHRUDQCVYYLRO-UHFFFAOYSA-N
MW388.48 g/mol
LogP4.49
Rot. Bonds4

About 4-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine

4-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine (PubChem CID 155949935) has the molecular formula C19H12N6S2 and a molecular weight of 388.48 g/mol. Its IUPAC name is 4-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
PubChem CID155949935
Molecular FormulaC19H12N6S2
Molecular Weight388.48 g/mol
Exact Mass388.06
IUPAC Name4-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
SMILESc1ccc(-n2c(Sc3ncnc4sccc34)nnc2-c2ccccn2)cc1
InChIInChI=1S/C19H12N6S2/c1-2-6-13(7-3-1)25-16(15-8-4-5-10-20-15)23-24-19(25)27-18-14-9-11-26-17(14)21-12-22-18/h1-12H
InChIKeyDLHRUDQCVYYLRO-UHFFFAOYSA-N
XLogP4.49
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine (CID 155949935) is 4-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine is c1ccc(-n2c(Sc3ncnc4sccc34)nnc2-c2ccccn2)cc1.
What is the InChIKey of 4-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The InChIKey is DLHRUDQCVYYLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N6S2/c1-2-6-13(7-3-1)25-16(15-8-4-5-10-20-15)23-24-19(25)27-18-14-9-11-26-17(14)21-12-22-18/h1-12H.
What are the key properties of 4-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
4-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine has a molecular weight of 388.48 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 155949935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).