2-[(3-chlorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole

C17H15ClN6S3 — CID 71696801

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESCc1cc(C)n2nc(SCc3nnc(SCc4cccc(Cl)c4)s3)nc2n1
InChIInChI=1S/C17H15ClN6S3/c1-10-6-11(2)24-15(19-10)20-16(23-24)25-9-14-21-22-17(27-14)26-8-12-4-3-5-13(18)7-12/h3-7H,8-9H2,1-2H3
InChIKeyCEOIMHURNNYXGE-UHFFFAOYSA-N
MW435.00 g/mol
LogP4.83
Rot. Bonds6

About 2-[(3-chlorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole

2-[(3-chlorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole (PubChem CID 71696801) has the molecular formula C17H15ClN6S3 and a molecular weight of 435.00 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole
PubChem CID71696801
Molecular FormulaC17H15ClN6S3
Molecular Weight435.00 g/mol
Exact Mass434.02
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESCc1cc(C)n2nc(SCc3nnc(SCc4cccc(Cl)c4)s3)nc2n1
InChIInChI=1S/C17H15ClN6S3/c1-10-6-11(2)24-15(19-10)20-16(23-24)25-9-14-21-22-17(27-14)26-8-12-4-3-5-13(18)7-12/h3-7H,8-9H2,1-2H3
InChIKeyCEOIMHURNNYXGE-UHFFFAOYSA-N
XLogP4.83
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.00
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(3-chlorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 625007
CID 625007
CID 699679
CID 699679
CID 3305316
CID 3305316
CID 829964
CID 829964
CID 757601
CID 757601
CID 757615
CID 757615
CID 2302346
CID 2302346
CID 5140903
CID 5140903
CID 716715
CID 716715
CID 1018103
CID 1018103
CID 1018104
CID 1018104
CID 712811
CID 712811

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole (CID 71696801) is 2-[(3-chlorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole is Cc1cc(C)n2nc(SCc3nnc(SCc4cccc(Cl)c4)s3)nc2n1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole?
The InChIKey is CEOIMHURNNYXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6S3/c1-10-6-11(2)24-15(19-10)20-16(23-24)25-9-14-21-22-17(27-14)26-8-12-4-3-5-13(18)7-12/h3-7H,8-9H2,1-2H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole?
2-[(3-chlorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole has a molecular weight of 435.00 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 71696801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).