2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione

C21H26FN5S2 — CID 55591076

IUPAC2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione
SMILESCC(c1nn(CN(Cc2cccs2)C2CC2)c(=S)n1-c1ccc(F)cc1)N(C)C
InChIInChI=1S/C21H26FN5S2/c1-15(24(2)3)20-23-26(21(28)27(20)18-8-6-16(22)7-9-18)14-25(17-10-11-17)13-19-5-4-12-29-19/h4-9,12,15,17H,10-11,13-14H2,1-3H3
InChIKeyGIRTTYRDLQEOPW-UHFFFAOYSA-N
MW431.61 g/mol
LogP4.85
Rot. Bonds8

About 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione

2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione (PubChem CID 55591076) has the molecular formula C21H26FN5S2 and a molecular weight of 431.61 g/mol. Its IUPAC name is 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione
PubChem CID55591076
Molecular FormulaC21H26FN5S2
Molecular Weight431.61 g/mol
Exact Mass431.16
IUPAC Name2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione
SMILESCC(c1nn(CN(Cc2cccs2)C2CC2)c(=S)n1-c1ccc(F)cc1)N(C)C
InChIInChI=1S/C21H26FN5S2/c1-15(24(2)3)20-23-26(21(28)27(20)18-8-6-16(22)7-9-18)14-25(17-10-11-17)13-19-5-4-12-29-19/h4-9,12,15,17H,10-11,13-14H2,1-3H3
InChIKeyGIRTTYRDLQEOPW-UHFFFAOYSA-N
XLogP4.85
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-ethyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione
CID 78857820
(2R)-1-[cyclopropyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 106932763
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-1-(4-fluorophenyl)ethanol
CID 110885670
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-1-(4-fluorophenyl)ethanone
CID 62030102
4-N-ethyl-1-N-methyl-4-N-(thiophen-2-ylmethyl)cyclohexane-1,4-diamine
CID 114762984
2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 9285715
4-N-ethyl-4-N-(thiophen-2-ylmethyl)cyclohexane-1,4-diamine
CID 62808156
2-[[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 17486269
N-cyclopropyl-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 47024128
N-ethyl-N-(thiophen-2-ylmethyl)cyclohexanamine
CID 69253511
5-methyl-2-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 17467825
N-ethyl-N-(thiophen-2-ylmethyl)piperidin-4-amine;dihydrochloride
CID 69497458

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione (CID 55591076) is 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione is CC(c1nn(CN(Cc2cccs2)C2CC2)c(=S)n1-c1ccc(F)cc1)N(C)C.
What is the InChIKey of 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione?
The InChIKey is GIRTTYRDLQEOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5S2/c1-15(24(2)3)20-23-26(21(28)27(20)18-8-6-16(22)7-9-18)14-25(17-10-11-17)13-19-5-4-12-29-19/h4-9,12,15,17H,10-11,13-14H2,1-3H3.
What are the key properties of 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione?
2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione has a molecular weight of 431.61 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 55591076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).