cyclopropyl-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium

C19H22FN4S2+ — CID 9285696

IUPACcyclopropyl-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium
SMILESCCn1c(-c2cccs2)nn(C[NH+](Cc2ccc(F)cc2)C2CC2)c1=S
InChIInChI=1S/C19H21FN4S2/c1-2-23-18(17-4-3-11-26-17)21-24(19(23)25)13-22(16-9-10-16)12-14-5-7-15(20)8-6-14/h3-8,11,16H,2,9-10,12-13H2,1H3/p+1
InChIKeyIYQHEVBEPYCUEB-UHFFFAOYSA-O
MW389.55 g/mol
LogP3.51
Rot. Bonds7

About cyclopropyl-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium

cyclopropyl-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium (PubChem CID 9285696) has the molecular formula C19H22FN4S2+ and a molecular weight of 389.55 g/mol. Its IUPAC name is cyclopropyl-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Namecyclopropyl-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium
PubChem CID9285696
Molecular FormulaC19H22FN4S2+
Molecular Weight389.55 g/mol
Exact Mass389.13
IUPAC Namecyclopropyl-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium
SMILESCCn1c(-c2cccs2)nn(C[NH+](Cc2ccc(F)cc2)C2CC2)c1=S
InChIInChI=1S/C19H21FN4S2/c1-2-23-18(17-4-3-11-26-17)21-24(19(23)25)13-22(16-9-10-16)12-14-5-7-15(20)8-6-14/h3-8,11,16H,2,9-10,12-13H2,1H3/p+1
InChIKeyIYQHEVBEPYCUEB-UHFFFAOYSA-O
XLogP3.51
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide
CID 9323214
4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2106143
ethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate
CID 3472724
ethyl (3R)-4-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]thiomorpholine-3-carboxylate
CID 31945322
4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774263
2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 17464346
2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide
CID 9317582
[1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 35870300
cyclopropyl-[(4-fluorophenyl)methyl]-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium
CID 8906826
2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9193381
cyclopropyl-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium
CID 9285907
cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
CID 8906889

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium?
The IUPAC name of cyclopropyl-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium (CID 9285696) is cyclopropyl-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium.
What is the SMILES notation for cyclopropyl-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium?
The canonical SMILES for cyclopropyl-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium is CCn1c(-c2cccs2)nn(C[NH+](Cc2ccc(F)cc2)C2CC2)c1=S.
What is the InChIKey of cyclopropyl-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium?
The InChIKey is IYQHEVBEPYCUEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21FN4S2/c1-2-23-18(17-4-3-11-26-17)21-24(19(23)25)13-22(16-9-10-16)12-14-5-7-15(20)8-6-14/h3-8,11,16H,2,9-10,12-13H2,1H3/p+1.
What are the key properties of cyclopropyl-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium?
cyclopropyl-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium has a molecular weight of 389.55 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium is sourced from PubChem (CID 9285696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).