5-methyl-3-[[4-[(2-methyl-4H-imidazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole

C15H17N5S2 — CID 58189981

IUPAC5-methyl-3-[[4-[(2-methyl-4H-imidazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESCC1=NCC(SCc2ccc(CSc3n[nH]c(C)n3)cc2)=N1
InChIInChI=1S/C15H17N5S2/c1-10-16-7-14(17-10)21-8-12-3-5-13(6-4-12)9-22-15-18-11(2)19-20-15/h3-6H,7-9H2,1-2H3,(H,18,19,20)
InChIKeyLBSCYWUTGCIEAF-UHFFFAOYSA-N
MW331.47 g/mol
LogP3.47
Rot. Bonds5

About 5-methyl-3-[[4-[(2-methyl-4H-imidazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole

5-methyl-3-[[4-[(2-methyl-4H-imidazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 58189981) has the molecular formula C15H17N5S2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 5-methyl-3-[[4-[(2-methyl-4H-imidazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[[4-[(2-methyl-4H-imidazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole
PubChem CID58189981
Molecular FormulaC15H17N5S2
Molecular Weight331.47 g/mol
Exact Mass331.09
IUPAC Name5-methyl-3-[[4-[(2-methyl-4H-imidazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESCC1=NCC(SCc2ccc(CSc3n[nH]c(C)n3)cc2)=N1
InChIInChI=1S/C15H17N5S2/c1-10-16-7-14(17-10)21-8-12-3-5-13(6-4-12)9-22-15-18-11(2)19-20-15/h3-6H,7-9H2,1-2H3,(H,18,19,20)
InChIKeyLBSCYWUTGCIEAF-UHFFFAOYSA-N
XLogP3.47
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[4-[(2-methyl-4H-imidazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[[4-[(2-methyl-4H-imidazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole (CID 58189981) is 5-methyl-3-[[4-[(2-methyl-4H-imidazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[[4-[(2-methyl-4H-imidazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[[4-[(2-methyl-4H-imidazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole is CC1=NCC(SCc2ccc(CSc3n[nH]c(C)n3)cc2)=N1.
What is the InChIKey of 5-methyl-3-[[4-[(2-methyl-4H-imidazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is LBSCYWUTGCIEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S2/c1-10-16-7-14(17-10)21-8-12-3-5-13(6-4-12)9-22-15-18-11(2)19-20-15/h3-6H,7-9H2,1-2H3,(H,18,19,20).
What are the key properties of 5-methyl-3-[[4-[(2-methyl-4H-imidazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole?
5-methyl-3-[[4-[(2-methyl-4H-imidazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 331.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[4-[(2-methyl-4H-imidazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 58189981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).