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

C14H16N6S2 — CID 724550

IUPAC5-methyl-3-[[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1nc(SCc2cccc(CSc3n[nH]c(C)n3)c2)n[nH]1
InChIInChI=1S/C14H16N6S2/c1-9-15-13(19-17-9)21-7-11-4-3-5-12(6-11)8-22-14-16-10(2)18-20-14/h3-6H,7-8H2,1-2H3,(H,15,17,19)(H,16,18,20)
InChIKeyGVLLLLJNSDVYDG-UHFFFAOYSA-N
MW332.46 g/mol
LogP3.12
Rot. Bonds6

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

5-methyl-3-[[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 724550) has the molecular formula C14H16N6S2 and a molecular weight of 332.46 g/mol. Its IUPAC name is 5-methyl-3-[[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole
PubChem CID724550
Molecular FormulaC14H16N6S2
Molecular Weight332.46 g/mol
Exact Mass332.09
IUPAC Name5-methyl-3-[[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1nc(SCc2cccc(CSc3n[nH]c(C)n3)c2)n[nH]1
InChIInChI=1S/C14H16N6S2/c1-9-15-13(19-17-9)21-7-11-4-3-5-12(6-11)8-22-14-16-10(2)18-20-14/h3-6H,7-8H2,1-2H3,(H,15,17,19)(H,16,18,20)
InChIKeyGVLLLLJNSDVYDG-UHFFFAOYSA-N
XLogP3.12
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-methyl-3-[[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole with MolForge

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Launch Full Analysis

Related Compounds

2-Thiobenzyl-5-Me-1,3,4-triazole
CID 703379
4-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}benzonitrile
CID 6458254
3-(benzylsulfanyl)-5-methyl-4H-1,2,4-triazol-4-amine
CID 647885
2-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}benzonitrile
CID 6461519
3-(benzylthio)-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 23723086
3-(benzylsulfanyl)-5-ethyl-4H-1,2,4-triazole
CID 724552
3-[(4-fluorobenzyl)sulfanyl]-5-methyl-4H-1,2,4-triazole
CID 724565
3-ethyl-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazole
CID 731924
3-ethyl-5-[(4-fluorobenzyl)thio]-4H-1,2,4-triazole
CID 2223206
5-({4-[(4-Amino-5-ethyl(1,2,4-triazol-3-ylthio))methyl]phenyl}methylthio)-3-et hyl-1,2,4-triazole-4-ylamine
CID 1569640
2-methylbenzyl 3-methyl-1H-1,2,4-triazol-5-yl sulfide
CID 731923
3-[[4-[(4-Amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-amine
CID 1590983

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole (CID 724550) is 5-methyl-3-[[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole is Cc1nc(SCc2cccc(CSc3n[nH]c(C)n3)c2)n[nH]1.
What is the InChIKey of 5-methyl-3-[[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is GVLLLLJNSDVYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S2/c1-9-15-13(19-17-9)21-7-11-4-3-5-12(6-11)8-22-14-16-10(2)18-20-14/h3-6H,7-8H2,1-2H3,(H,15,17,19)(H,16,18,20).
What are the key properties of 5-methyl-3-[[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole?
5-methyl-3-[[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 332.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 724550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).