2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione

C22H24N4OS — CID 18167601

IUPAC2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(CN(Cn2[nH]c(/C=C/c3ccccc3)nc2=S)C2CC2)cc1
InChIInChI=1S/C22H24N4OS/c1-27-20-12-7-18(8-13-20)15-25(19-10-11-19)16-26-22(28)23-21(24-26)14-9-17-5-3-2-4-6-17/h2-9,12-14,19H,10-11,15-16H2,1H3,(H,23,24,28)/b14-9+
InChIKeyFRSBNOGURKXVHI-NTEUORMPSA-N
MW392.53 g/mol
LogP4.74
Rot. Bonds8

About 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione

2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione (PubChem CID 18167601) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
PubChem CID18167601
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(CN(Cn2[nH]c(/C=C/c3ccccc3)nc2=S)C2CC2)cc1
InChIInChI=1S/C22H24N4OS/c1-27-20-12-7-18(8-13-20)15-25(19-10-11-19)16-26-22(28)23-21(24-26)14-9-17-5-3-2-4-6-17/h2-9,12-14,19H,10-11,15-16H2,1H3,(H,23,24,28)/b14-9+
InChIKeyFRSBNOGURKXVHI-NTEUORMPSA-N
XLogP4.74
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.74
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

2-[(4-methylpiperidin-1-yl)methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
CID 18167497
1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 9281553
2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
CID 55860081
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9281691
1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione
CID 9281729
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9281625
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9281596
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(2-methoxyanilino)-1,3,4-thiadiazole-2-thione
CID 31385921
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-benzoxazol-2-one
CID 27374839
N-(3-phenylprop-2-enyl)-N-[(4-prop-2-enoxyphenyl)methyl]cyclopropanamine
CID 74064129
(3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9281694
(1S)-N-benzyl-N-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-amine
CID 102357278

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione (CID 18167601) is 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione is COc1ccc(CN(Cn2[nH]c(/C=C/c3ccccc3)nc2=S)C2CC2)cc1.
What is the InChIKey of 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is FRSBNOGURKXVHI-NTEUORMPSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-27-20-12-7-18(8-13-20)15-25(19-10-11-19)16-26-22(28)23-21(24-26)14-9-17-5-3-2-4-6-17/h2-9,12-14,19H,10-11,15-16H2,1H3,(H,23,24,28)/b14-9+.
What are the key properties of 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 392.53 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 18167601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).