1-[5-[2-[(1R)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine

C16H20F2N4OS — CID 126434108

IUPAC1-[5-[2-[(1R)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine
SMILESCNCc1nnc(SCC[C@H]2CC2(F)F)n1-c1cccc(OC)c1
InChIInChI=1S/C16H20F2N4OS/c1-19-10-14-20-21-15(24-7-6-11-9-16(11,17)18)22(14)12-4-3-5-13(8-12)23-2/h3-5,8,11,19H,6-7,9-10H2,1-2H3/t11-/m0/s1
InChIKeyHSRUDOFUXQQCDY-NSHDSACASA-N
MW354.43 g/mol
LogP3.13
Rot. Bonds8

About 1-[5-[2-[(1R)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine

1-[5-[2-[(1R)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine (PubChem CID 126434108) has the molecular formula C16H20F2N4OS and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[5-[2-[(1R)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[2-[(1R)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine
PubChem CID126434108
Molecular FormulaC16H20F2N4OS
Molecular Weight354.43 g/mol
Exact Mass354.13
IUPAC Name1-[5-[2-[(1R)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine
SMILESCNCc1nnc(SCC[C@H]2CC2(F)F)n1-c1cccc(OC)c1
InChIInChI=1S/C16H20F2N4OS/c1-19-10-14-20-21-15(24-7-6-11-9-16(11,17)18)22(14)12-4-3-5-13(8-12)23-2/h3-5,8,11,19H,6-7,9-10H2,1-2H3/t11-/m0/s1
InChIKeyHSRUDOFUXQQCDY-NSHDSACASA-N
XLogP3.13
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-[2-[(1R)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26361469
3-[[4-(3-chlorophenyl)-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 122562738
(2R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine-2-carboxamide
CID 42428721
2-[5-[2-[(1S)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine
CID 126440508
1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
CID 154905267
N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 74781066
N-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 42432536
(2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 126428146
N-(3-methoxyphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17337326
3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 17137114
acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol
CID 154906897
(2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 126443489

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[(1R)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[2-[(1R)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine (CID 126434108) is 1-[5-[2-[(1R)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[2-[(1R)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[2-[(1R)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine is CNCc1nnc(SCC[C@H]2CC2(F)F)n1-c1cccc(OC)c1.
What is the InChIKey of 1-[5-[2-[(1R)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine?
The InChIKey is HSRUDOFUXQQCDY-NSHDSACASA-N. The full InChI is InChI=1S/C16H20F2N4OS/c1-19-10-14-20-21-15(24-7-6-11-9-16(11,17)18)22(14)12-4-3-5-13(8-12)23-2/h3-5,8,11,19H,6-7,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[5-[2-[(1R)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine?
1-[5-[2-[(1R)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine has a molecular weight of 354.43 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[(1R)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 126434108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).