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

C15H20N4O2S — CID 7746474

IUPACmethyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCCCCc1nnc(SCc2ccc(C(=O)OC)cc2)n1N
InChIInChI=1S/C15H20N4O2S/c1-3-4-5-13-17-18-15(19(13)16)22-10-11-6-8-12(9-7-11)14(20)21-2/h6-9H,3-5,10,16H2,1-2H3
InChIKeyBOVMSUUBXQCOBA-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.41
Rot. Bonds7

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

methyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (PubChem CID 7746474) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is methyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
PubChem CID7746474
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Namemethyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCCCCc1nnc(SCc2ccc(C(=O)OC)cc2)n1N
InChIInChI=1S/C15H20N4O2S/c1-3-4-5-13-17-18-15(19(13)16)22-10-11-6-8-12(9-7-11)14(20)21-2/h6-9H,3-5,10,16H2,1-2H3
InChIKeyBOVMSUUBXQCOBA-UHFFFAOYSA-N
XLogP2.41
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7746471
ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743099
methyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 10364253
methyl 4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2705842
3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 724534
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
CID 7728816
3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 7559288
methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate
CID 2379528
butyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743037
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 7732261
methyl 4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 78763353
3-butyl-5-[(2,3,6-trichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7746498

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (CID 7746474) is methyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is CCCCc1nnc(SCc2ccc(C(=O)OC)cc2)n1N.
What is the InChIKey of methyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The InChIKey is BOVMSUUBXQCOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-3-4-5-13-17-18-15(19(13)16)22-10-11-6-8-12(9-7-11)14(20)21-2/h6-9H,3-5,10,16H2,1-2H3.
What are the key properties of methyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
methyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate has a molecular weight of 320.42 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7746474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).