2-[1-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazol-4-yl]-1,3-thiazole

C12H15N7S2 — CID 72851721

IUPAC2-[1-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazol-4-yl]-1,3-thiazole
SMILESCCn1c(C)nnc1SCCn1cc(-c2nccs2)nn1
InChIInChI=1S/C12H15N7S2/c1-3-19-9(2)14-16-12(19)21-7-5-18-8-10(15-17-18)11-13-4-6-20-11/h4,6,8H,3,5,7H2,1-2H3
InChIKeyJKHCVLFDPIUDQP-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.11
Rot. Bonds6

About 2-[1-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazol-4-yl]-1,3-thiazole

2-[1-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazol-4-yl]-1,3-thiazole (PubChem CID 72851721) has the molecular formula C12H15N7S2 and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-[1-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazol-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazol-4-yl]-1,3-thiazole
PubChem CID72851721
Molecular FormulaC12H15N7S2
Molecular Weight321.44 g/mol
Exact Mass321.08
IUPAC Name2-[1-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazol-4-yl]-1,3-thiazole
SMILESCCn1c(C)nnc1SCCn1cc(-c2nccs2)nn1
InChIInChI=1S/C12H15N7S2/c1-3-19-9(2)14-16-12(19)21-7-5-18-8-10(15-17-18)11-13-4-6-20-11/h4,6,8H,3,5,7H2,1-2H3
InChIKeyJKHCVLFDPIUDQP-UHFFFAOYSA-N
XLogP2.11
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[1-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazol-4-yl]-1,3-thiazole with MolForge

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Related Compounds

US9096589, 5,8-Dimethyl-2-[2-(1-methyl-4-thiazol-2-yl-1H-imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 67257996
5-{2-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine
CID 72849825
5-{3-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}-1,3,4-thiadiazol-2-amine
CID 72862499
2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole
CID 97467469
2-[[3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole
CID 97471190
1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole
CID 72866046
1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole
CID 72895797
2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(1-methylimidazol-2-yl)-1,3-thiazole
CID 125536903
2-[(4-Methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole
CID 133383561
2-[(4-Prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole
CID 133383573
2-[(4-Ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole
CID 133383577
2-[4-(4H-1,2,4-triazol-4-ylmethyl)-1,3-thiazol-2-yl]pyrazine
CID 50950447

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazol-4-yl]-1,3-thiazole?
The IUPAC name of 2-[1-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazol-4-yl]-1,3-thiazole (CID 72851721) is 2-[1-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazol-4-yl]-1,3-thiazole.
What is the SMILES notation for 2-[1-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazol-4-yl]-1,3-thiazole?
The canonical SMILES for 2-[1-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazol-4-yl]-1,3-thiazole is CCn1c(C)nnc1SCCn1cc(-c2nccs2)nn1.
What is the InChIKey of 2-[1-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazol-4-yl]-1,3-thiazole?
The InChIKey is JKHCVLFDPIUDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7S2/c1-3-19-9(2)14-16-12(19)21-7-5-18-8-10(15-17-18)11-13-4-6-20-11/h4,6,8H,3,5,7H2,1-2H3.
What are the key properties of 2-[1-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazol-4-yl]-1,3-thiazole?
2-[1-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazol-4-yl]-1,3-thiazole has a molecular weight of 321.44 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazol-4-yl]-1,3-thiazole is sourced from PubChem (CID 72851721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).