2-(furan-2-yl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole

C15H16N4OS2 — CID 30386707

IUPAC2-(furan-2-yl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole
SMILESc1coc(-c2nc(CSc3nnc4n3CCCCC4)cs2)c1
InChIInChI=1S/C15H16N4OS2/c1-2-6-13-17-18-15(19(13)7-3-1)22-10-11-9-21-14(16-11)12-5-4-8-20-12/h4-5,8-9H,1-3,6-7,10H2
InChIKeyHZFACXIWRANZCU-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.01
Rot. Bonds4

About 2-(furan-2-yl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole

2-(furan-2-yl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole (PubChem CID 30386707) has the molecular formula C15H16N4OS2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-(furan-2-yl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(furan-2-yl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole
PubChem CID30386707
Molecular FormulaC15H16N4OS2
Molecular Weight332.45 g/mol
Exact Mass332.08
IUPAC Name2-(furan-2-yl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole
SMILESc1coc(-c2nc(CSc3nnc4n3CCCCC4)cs2)c1
InChIInChI=1S/C15H16N4OS2/c1-2-6-13-17-18-15(19(13)7-3-1)22-10-11-9-21-14(16-11)12-5-4-8-20-12/h4-5,8-9H,1-3,6-7,10H2
InChIKeyHZFACXIWRANZCU-UHFFFAOYSA-N
XLogP4.01
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(furan-2-yl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole with MolForge

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Related Compounds

4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-2-thiophen-2-yl-1,3-thiazole
CID 8850559
4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-2-(furan-2-yl)-1,3-thiazole
CID 32654597
[4-ethyl-5-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314037
3-[(6-chloro-2-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 79037531
4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-(furan-2-yl)-1,3-thiazole
CID 31398044
2-(furan-2-yl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 55529697
2-(furan-2-yl)-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 47019397
4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 8880989
2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 7817060
2-(furan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-thiazole
CID 47142123
1-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 32919428
3-[(5-bromothiophen-3-yl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71894607

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole?
The IUPAC name of 2-(furan-2-yl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole (CID 30386707) is 2-(furan-2-yl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-(furan-2-yl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole?
The canonical SMILES for 2-(furan-2-yl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole is c1coc(-c2nc(CSc3nnc4n3CCCCC4)cs2)c1.
What is the InChIKey of 2-(furan-2-yl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole?
The InChIKey is HZFACXIWRANZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS2/c1-2-6-13-17-18-15(19(13)7-3-1)22-10-11-9-21-14(16-11)12-5-4-8-20-12/h4-5,8-9H,1-3,6-7,10H2.
What are the key properties of 2-(furan-2-yl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole?
2-(furan-2-yl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole has a molecular weight of 332.45 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazole is sourced from PubChem (CID 30386707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).