(3-chloro-1-benzothiophen-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H13ClN4O2S — CID 34168107

IUPAC(3-chloro-1-benzothiophen-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCc3sc4ccccc4c3Cl)nc2n1
InChIInChI=1S/C17H13ClN4O2S/c1-9-7-10(2)22-17(19-9)20-15(21-22)16(23)24-8-13-14(18)11-5-3-4-6-12(11)25-13/h3-7H,8H2,1-2H3
InChIKeyWJCDSAHFXBFSQS-UHFFFAOYSA-N
MW372.84 g/mol
LogP3.97
Rot. Bonds3

About (3-chloro-1-benzothiophen-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

(3-chloro-1-benzothiophen-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 34168107) has the molecular formula C17H13ClN4O2S and a molecular weight of 372.84 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID34168107
Molecular FormulaC17H13ClN4O2S
Molecular Weight372.84 g/mol
Exact Mass372.04
IUPAC Name(3-chloro-1-benzothiophen-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCc3sc4ccccc4c3Cl)nc2n1
InChIInChI=1S/C17H13ClN4O2S/c1-9-7-10(2)22-17(19-9)20-15(21-22)16(23)24-8-13-14(18)11-5-3-4-6-12(11)25-13/h3-7H,8H2,1-2H3
InChIKeyWJCDSAHFXBFSQS-UHFFFAOYSA-N
XLogP3.97
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.84
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 34168107) is (3-chloro-1-benzothiophen-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCc3sc4ccccc4c3Cl)nc2n1.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is WJCDSAHFXBFSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2S/c1-9-7-10(2)22-17(19-9)20-15(21-22)16(23)24-8-13-14(18)11-5-3-4-6-12(11)25-13/h3-7H,8H2,1-2H3.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
(3-chloro-1-benzothiophen-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 372.84 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 34168107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).