4-[[4-(2,5-dihydro-1H-triazol-4-ylsulfanylmethyl)phenyl]methylsulfanyl]-2H-triazole

C12H14N6S2 — CID 91140470

IUPAC4-[[4-(2,5-dihydro-1H-triazol-4-ylsulfanylmethyl)phenyl]methylsulfanyl]-2H-triazole
SMILESc1cc(CSc2cn[nH]n2)ccc1CSC1=NNNC1
InChIInChI=1S/C12H14N6S2/c1-2-10(8-20-12-6-14-18-16-12)4-3-9(1)7-19-11-5-13-17-15-11/h1-5,14,18H,6-8H2,(H,13,15,17)
InChIKeyCJQMWDARNWHKLL-UHFFFAOYSA-N
MW306.42 g/mol
LogP1.75
Rot. Bonds5

About 4-[[4-(2,5-dihydro-1H-triazol-4-ylsulfanylmethyl)phenyl]methylsulfanyl]-2H-triazole

4-[[4-(2,5-dihydro-1H-triazol-4-ylsulfanylmethyl)phenyl]methylsulfanyl]-2H-triazole (PubChem CID 91140470) has the molecular formula C12H14N6S2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 4-[[4-(2,5-dihydro-1H-triazol-4-ylsulfanylmethyl)phenyl]methylsulfanyl]-2H-triazole.

Molecular Properties

Compound Name4-[[4-(2,5-dihydro-1H-triazol-4-ylsulfanylmethyl)phenyl]methylsulfanyl]-2H-triazole
PubChem CID91140470
Molecular FormulaC12H14N6S2
Molecular Weight306.42 g/mol
Exact Mass306.07
IUPAC Name4-[[4-(2,5-dihydro-1H-triazol-4-ylsulfanylmethyl)phenyl]methylsulfanyl]-2H-triazole
SMILESc1cc(CSc2cn[nH]n2)ccc1CSC1=NNNC1
InChIInChI=1S/C12H14N6S2/c1-2-10(8-20-12-6-14-18-16-12)4-3-9(1)7-19-11-5-13-17-15-11/h1-5,14,18H,6-8H2,(H,13,15,17)
InChIKeyCJQMWDARNWHKLL-UHFFFAOYSA-N
XLogP1.75
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole
CID 12894742
carbon dioxide;4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole
CID 176521684
carbon dioxide;4-[[4-(2-methylphenyl)phenyl]methylsulfanyl]-2H-triazole
CID 176546258
4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole
CID 20793647
N-(4-methoxyphenyl)-4-(2H-triazol-4-ylsulfanylmethyl)benzamide
CID 6401122
4-(2-fluoroethylsulfanyl)-2H-triazole
CID 130683302
carbon dioxide;4-[(2-chlorophenyl)methylsulfanyl]-2H-triazole
CID 176535849
1-S,2-S-bis(2H-triazol-4-yl) ethanebis(thioate)
CID 54223050
2-phenyl-5-(2H-triazol-4-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 86778427
4-[[2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methylsulfanyl]-2H-triazole
CID 75484128
2-(2H-triazol-4-ylsulfanylmethyl)indolizine-1-carbonitrile
CID 75379263
4-phenylsulfanyl-2H-triazole
CID 10012465

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dihydro-1H-triazol-4-ylsulfanylmethyl)phenyl]methylsulfanyl]-2H-triazole?
The IUPAC name of 4-[[4-(2,5-dihydro-1H-triazol-4-ylsulfanylmethyl)phenyl]methylsulfanyl]-2H-triazole (CID 91140470) is 4-[[4-(2,5-dihydro-1H-triazol-4-ylsulfanylmethyl)phenyl]methylsulfanyl]-2H-triazole.
What is the SMILES notation for 4-[[4-(2,5-dihydro-1H-triazol-4-ylsulfanylmethyl)phenyl]methylsulfanyl]-2H-triazole?
The canonical SMILES for 4-[[4-(2,5-dihydro-1H-triazol-4-ylsulfanylmethyl)phenyl]methylsulfanyl]-2H-triazole is c1cc(CSc2cn[nH]n2)ccc1CSC1=NNNC1.
What is the InChIKey of 4-[[4-(2,5-dihydro-1H-triazol-4-ylsulfanylmethyl)phenyl]methylsulfanyl]-2H-triazole?
The InChIKey is CJQMWDARNWHKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6S2/c1-2-10(8-20-12-6-14-18-16-12)4-3-9(1)7-19-11-5-13-17-15-11/h1-5,14,18H,6-8H2,(H,13,15,17).
What are the key properties of 4-[[4-(2,5-dihydro-1H-triazol-4-ylsulfanylmethyl)phenyl]methylsulfanyl]-2H-triazole?
4-[[4-(2,5-dihydro-1H-triazol-4-ylsulfanylmethyl)phenyl]methylsulfanyl]-2H-triazole has a molecular weight of 306.42 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dihydro-1H-triazol-4-ylsulfanylmethyl)phenyl]methylsulfanyl]-2H-triazole is sourced from PubChem (CID 91140470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).