5-benzylsulfanyl-7-methyl-3-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine

C14H14N4S2 — CID 155810783

IUPAC5-benzylsulfanyl-7-methyl-3-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCSc1nnc2cc(C)nc(SCc3ccccc3)n12
InChIInChI=1S/C14H14N4S2/c1-10-8-12-16-17-14(19-2)18(12)13(15-10)20-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyQYIVRKYTGFSKOF-UHFFFAOYSA-N
MW302.43 g/mol
LogP3.45
Rot. Bonds4

About 5-benzylsulfanyl-7-methyl-3-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine

5-benzylsulfanyl-7-methyl-3-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 155810783) has the molecular formula C14H14N4S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 5-benzylsulfanyl-7-methyl-3-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name5-benzylsulfanyl-7-methyl-3-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID155810783
Molecular FormulaC14H14N4S2
Molecular Weight302.43 g/mol
Exact Mass302.07
IUPAC Name5-benzylsulfanyl-7-methyl-3-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCSc1nnc2cc(C)nc(SCc3ccccc3)n12
InChIInChI=1S/C14H14N4S2/c1-10-8-12-16-17-14(19-2)18(12)13(15-10)20-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyQYIVRKYTGFSKOF-UHFFFAOYSA-N
XLogP3.45
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-benzylsulfanyl-7-methyl-3-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine 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

2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
5,7-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine
CID 47074009
3-benzhydryl-2-benzylsulfanyl-6-methylpyrimidin-4-one
CID 7748571
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 7895696
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653
3-benzylsulfanyl-8-fluoro-5-methoxy-[1,2,4]triazolo[4,3-c]pyrimidine
CID 15334811
2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 43817389
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377
3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole
CID 28563943
1-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-phenylpropan-1-amine
CID 114917863
3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 7124095

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-7-methyl-3-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 5-benzylsulfanyl-7-methyl-3-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine (CID 155810783) is 5-benzylsulfanyl-7-methyl-3-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 5-benzylsulfanyl-7-methyl-3-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 5-benzylsulfanyl-7-methyl-3-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine is CSc1nnc2cc(C)nc(SCc3ccccc3)n12.
What is the InChIKey of 5-benzylsulfanyl-7-methyl-3-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is QYIVRKYTGFSKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S2/c1-10-8-12-16-17-14(19-2)18(12)13(15-10)20-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3.
What are the key properties of 5-benzylsulfanyl-7-methyl-3-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine?
5-benzylsulfanyl-7-methyl-3-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 302.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-7-methyl-3-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 155810783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).