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

C20H20F2N4S — CID 9285715

IUPAC2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccc(F)cc2)nn(CN(Cc2ccc(F)cc2)C2CC2)c1=S
InChIInChI=1S/C20H20F2N4S/c1-24-19(15-4-8-17(22)9-5-15)23-26(20(24)27)13-25(18-10-11-18)12-14-2-6-16(21)7-3-14/h2-9,18H,10-13H2,1H3
InChIKeyUQFQQKAOQINVMP-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.52
Rot. Bonds6

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

2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione (PubChem CID 9285715) has the molecular formula C20H20F2N4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione
PubChem CID9285715
Molecular FormulaC20H20F2N4S
Molecular Weight386.47 g/mol
Exact Mass386.14
IUPAC Name2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccc(F)cc2)nn(CN(Cc2ccc(F)cc2)C2CC2)c1=S
InChIInChI=1S/C20H20F2N4S/c1-24-19(15-4-8-17(22)9-5-15)23-26(20(24)27)13-25(18-10-11-18)12-14-2-6-16(21)7-3-14/h2-9,18H,10-13H2,1H3
InChIKeyUQFQQKAOQINVMP-UHFFFAOYSA-N
XLogP4.52
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9285718
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9281691
2-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 55681245
3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9285671
2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 55860945
2-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 47060751
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 25355576
2-[[cyclohexyl(ethyl)amino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 18077623
5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9243080
1-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide
CID 9285868
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9281625
N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine
CID 122134073

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione (CID 9285715) is 2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione is Cn1c(-c2ccc(F)cc2)nn(CN(Cc2ccc(F)cc2)C2CC2)c1=S.
What is the InChIKey of 2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is UQFQQKAOQINVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4S/c1-24-19(15-4-8-17(22)9-5-15)23-26(20(24)27)13-25(18-10-11-18)12-14-2-6-16(21)7-3-14/h2-9,18H,10-13H2,1H3.
What are the key properties of 2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione?
2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 386.47 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9285715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).