methyl 4-[[(4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]benzoate

C16H20N4O2S — CID 46405088

IUPACmethyl 4-[[(4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)Cn2ncn(C3CC3)c2=S)cc1
InChIInChI=1S/C16H20N4O2S/c1-18(9-12-3-5-13(6-4-12)15(21)22-2)11-20-16(23)19(10-17-20)14-7-8-14/h3-6,10,14H,7-9,11H2,1-2H3
InChIKeyFCXULHIMXHMXFP-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.63
Rot. Bonds6

About methyl 4-[[(4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]benzoate

methyl 4-[[(4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]benzoate (PubChem CID 46405088) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is methyl 4-[[(4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]benzoate
PubChem CID46405088
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Namemethyl 4-[[(4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)Cn2ncn(C3CC3)c2=S)cc1
InChIInChI=1S/C16H20N4O2S/c1-18(9-12-3-5-13(6-4-12)15(21)22-2)11-20-16(23)19(10-17-20)14-7-8-14/h3-6,10,14H,7-9,11H2,1-2H3
InChIKeyFCXULHIMXHMXFP-UHFFFAOYSA-N
XLogP2.63
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[(4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(3-chloroindazol-1-yl)methyl-methylamino]methyl]benzoate
CID 75393525
methyl 4-[[methyl-[(2-methyltriazol-4-yl)methyl]amino]methyl]benzoate
CID 167793775
methyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate
CID 25337417
methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate
CID 70071463
methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate
CID 55025135
methyl 4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 43216141
methyl 4-[[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]methyl]benzoate
CID 167922337
2-[[(4-bromophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione
CID 18132987
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631
N-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323700
N-methyl-4-[[methyl-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]amino]methyl]benzamide
CID 9323180
N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323541

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]benzoate (CID 46405088) is methyl 4-[[(4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)Cn2ncn(C3CC3)c2=S)cc1.
What is the InChIKey of methyl 4-[[(4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]benzoate?
The InChIKey is FCXULHIMXHMXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-18(9-12-3-5-13(6-4-12)15(21)22-2)11-20-16(23)19(10-17-20)14-7-8-14/h3-6,10,14H,7-9,11H2,1-2H3.
What are the key properties of methyl 4-[[(4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]benzoate?
methyl 4-[[(4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]benzoate has a molecular weight of 332.43 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]benzoate is sourced from PubChem (CID 46405088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).