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

C12H12N6S2 — CID 686656

IUPAC5-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESc1n[nH]c(SCc2ccc(CSc3ncn[nH]3)cc2)n1
InChIInChI=1S/C12H12N6S2/c1-2-10(6-20-12-14-8-16-18-12)4-3-9(1)5-19-11-13-7-15-17-11/h1-4,7-8H,5-6H2,(H,13,15,17)(H,14,16,18)
InChIKeyPAZRPGAWBXLEAJ-UHFFFAOYSA-N
MW304.40 g/mol
LogP2.51
Rot. Bonds6

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

5-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 686656) has the molecular formula C12H12N6S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 5-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
PubChem CID686656
Molecular FormulaC12H12N6S2
Molecular Weight304.40 g/mol
Exact Mass304.06
IUPAC Name5-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESc1n[nH]c(SCc2ccc(CSc3ncn[nH]3)cc2)n1
InChIInChI=1S/C12H12N6S2/c1-2-10(6-20-12-14-8-16-18-12)4-3-9(1)5-19-11-13-7-15-17-11/h1-4,7-8H,5-6H2,(H,13,15,17)(H,14,16,18)
InChIKeyPAZRPGAWBXLEAJ-UHFFFAOYSA-N
XLogP2.51
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole (CID 686656) is 5-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole is c1n[nH]c(SCc2ccc(CSc3ncn[nH]3)cc2)n1.
What is the InChIKey of 5-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is PAZRPGAWBXLEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6S2/c1-2-10(6-20-12-14-8-16-18-12)4-3-9(1)5-19-11-13-7-15-17-11/h1-4,7-8H,5-6H2,(H,13,15,17)(H,14,16,18).
What are the key properties of 5-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
5-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 304.40 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 686656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).