methyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C22H26N4O2S — CID 10364253

IUPACmethyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCCCc1nnc(SCc2cccc(C(=O)OC)c2)n1Cc1ccc(N)cc1
InChIInChI=1S/C22H26N4O2S/c1-3-4-8-20-24-25-22(26(20)14-16-9-11-19(23)12-10-16)29-15-17-6-5-7-18(13-17)21(27)28-2/h5-7,9-13H,3-4,8,14-15,23H2,1-2H3
InChIKeyPNLQYNVAOAEDFV-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.33
Rot. Bonds9

About methyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

methyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 10364253) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is methyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID10364253
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Namemethyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCCCc1nnc(SCc2cccc(C(=O)OC)c2)n1Cc1ccc(N)cc1
InChIInChI=1S/C22H26N4O2S/c1-3-4-8-20-24-25-22(26(20)14-16-9-11-19(23)12-10-16)29-15-17-6-5-7-18(13-17)21(27)28-2/h5-7,9-13H,3-4,8,14-15,23H2,1-2H3
InChIKeyPNLQYNVAOAEDFV-UHFFFAOYSA-N
XLogP4.33
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 51141111
methyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 7746474
3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10409437
2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 11740334
methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 42795475
methyl 3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 78764240
3-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 8708347
2-[[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
CID 11756787
2-[(4-benzyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 2219924
methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate
CID 79133291
methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 8564349
methyl 3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 84601563

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 10364253) is methyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is CCCCc1nnc(SCc2cccc(C(=O)OC)c2)n1Cc1ccc(N)cc1.
What is the InChIKey of methyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is PNLQYNVAOAEDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-3-4-8-20-24-25-22(26(20)14-16-9-11-19(23)12-10-16)29-15-17-6-5-7-18(13-17)21(27)28-2/h5-7,9-13H,3-4,8,14-15,23H2,1-2H3.
What are the key properties of methyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
methyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 410.54 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 10364253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).