2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione

C20H20ClFN4S — CID 27080952

IUPAC2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
SMILESCN(Cc1ccc(Cl)cc1)Cn1nc(-c2ccccc2F)n(C2CC2)c1=S
InChIInChI=1S/C20H20ClFN4S/c1-24(12-14-6-8-15(21)9-7-14)13-25-20(27)26(16-10-11-16)19(23-25)17-4-2-3-5-18(17)22/h2-9,16H,10-13H2,1H3
InChIKeyRTVQNYPEHOVVBZ-UHFFFAOYSA-N
MW402.93 g/mol
LogP5.30
Rot. Bonds6

About 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione

2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione (PubChem CID 27080952) has the molecular formula C20H20ClFN4S and a molecular weight of 402.93 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
PubChem CID27080952
Molecular FormulaC20H20ClFN4S
Molecular Weight402.93 g/mol
Exact Mass402.11
IUPAC Name2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
SMILESCN(Cc1ccc(Cl)cc1)Cn1nc(-c2ccccc2F)n(C2CC2)c1=S
InChIInChI=1S/C20H20ClFN4S/c1-24(12-14-6-8-15(21)9-7-14)13-25-20(27)26(16-10-11-16)19(23-25)17-4-2-3-5-18(17)22/h2-9,16H,10-13H2,1H3
InChIKeyRTVQNYPEHOVVBZ-UHFFFAOYSA-N
XLogP5.30
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione with MolForge

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Related Compounds

2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione
CID 9243957
2-[[cyclopentyl(cyclopropyl)amino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
CID 46443559
4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 9239190
4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 18093149
2-[[(4-bromophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione
CID 18132987
4-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
CID 26031682
4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9240557
2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 18093184
4-cyclohexyl-5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 2357253
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 9236801
4-cyclopropyl-5-(2-fluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 37300368
5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9285718

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione (CID 27080952) is 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione is CN(Cc1ccc(Cl)cc1)Cn1nc(-c2ccccc2F)n(C2CC2)c1=S.
What is the InChIKey of 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione?
The InChIKey is RTVQNYPEHOVVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4S/c1-24(12-14-6-8-15(21)9-7-14)13-25-20(27)26(16-10-11-16)19(23-25)17-4-2-3-5-18(17)22/h2-9,16H,10-13H2,1H3.
What are the key properties of 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione?
2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione has a molecular weight of 402.93 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 27080952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).