4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine

C15H10ClN5OS2 — CID 2456217

IUPAC4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
SMILESCOc1ccc(Cl)cc1-c1nc(Sc2ncnc3sccc23)n[nH]1
InChIInChI=1S/C15H10ClN5OS2/c1-22-11-3-2-8(16)6-10(11)12-19-15(21-20-12)24-14-9-4-5-23-13(9)17-7-18-14/h2-7H,1H3,(H,19,20,21)
InChIKeyANTTWZJMNYWIAD-UHFFFAOYSA-N
MW375.87 g/mol
LogP4.29
Rot. Bonds4

About 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine

4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine (PubChem CID 2456217) has the molecular formula C15H10ClN5OS2 and a molecular weight of 375.87 g/mol. Its IUPAC name is 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
PubChem CID2456217
Molecular FormulaC15H10ClN5OS2
Molecular Weight375.87 g/mol
Exact Mass375.00
IUPAC Name4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
SMILESCOc1ccc(Cl)cc1-c1nc(Sc2ncnc3sccc23)n[nH]1
InChIInChI=1S/C15H10ClN5OS2/c1-22-11-3-2-8(16)6-10(11)12-19-15(21-20-12)24-14-9-4-5-23-13(9)17-7-18-14/h2-7H,1H3,(H,19,20,21)
InChIKeyANTTWZJMNYWIAD-UHFFFAOYSA-N
XLogP4.29
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.87
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine (CID 2456217) is 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine is COc1ccc(Cl)cc1-c1nc(Sc2ncnc3sccc23)n[nH]1.
What is the InChIKey of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine?
The InChIKey is ANTTWZJMNYWIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5OS2/c1-22-11-3-2-8(16)6-10(11)12-19-15(21-20-12)24-14-9-4-5-23-13(9)17-7-18-14/h2-7H,1H3,(H,19,20,21).
What are the key properties of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine?
4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine has a molecular weight of 375.87 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2456217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).