methyl 5-[(2-butyl-1,3-dihydro-1,2,4-triazol-5-yl)sulfanyl]pentanoate

C12H23N3O2S — CID 139668630

IUPACmethyl 5-[(2-butyl-1,3-dihydro-1,2,4-triazol-5-yl)sulfanyl]pentanoate
SMILESCCCCN1CN=C(SCCCCC(=O)OC)N1
InChIInChI=1S/C12H23N3O2S/c1-3-4-8-15-10-13-12(14-15)18-9-6-5-7-11(16)17-2/h3-10H2,1-2H3,(H,13,14)
InChIKeyFAVIHCFHHVSXKG-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.00
Rot. Bonds8

About methyl 5-[(2-butyl-1,3-dihydro-1,2,4-triazol-5-yl)sulfanyl]pentanoate

methyl 5-[(2-butyl-1,3-dihydro-1,2,4-triazol-5-yl)sulfanyl]pentanoate (PubChem CID 139668630) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is methyl 5-[(2-butyl-1,3-dihydro-1,2,4-triazol-5-yl)sulfanyl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(2-butyl-1,3-dihydro-1,2,4-triazol-5-yl)sulfanyl]pentanoate
PubChem CID139668630
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Namemethyl 5-[(2-butyl-1,3-dihydro-1,2,4-triazol-5-yl)sulfanyl]pentanoate
SMILESCCCCN1CN=C(SCCCCC(=O)OC)N1
InChIInChI=1S/C12H23N3O2S/c1-3-4-8-15-10-13-12(14-15)18-9-6-5-7-11(16)17-2/h3-10H2,1-2H3,(H,13,14)
InChIKeyFAVIHCFHHVSXKG-UHFFFAOYSA-N
XLogP2.00
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 13-butylsulfanyltridecanoate
CID 91736181
methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 5-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pentanoate
CID 576651
hydrazine;methyl pentanoate
CID 88709772
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
ethane;methyl hexanoate
CID 159004993
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate
CID 170331817
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-butyl-1,3-dihydro-1,2,4-triazol-5-yl)sulfanyl]pentanoate?
The IUPAC name of methyl 5-[(2-butyl-1,3-dihydro-1,2,4-triazol-5-yl)sulfanyl]pentanoate (CID 139668630) is methyl 5-[(2-butyl-1,3-dihydro-1,2,4-triazol-5-yl)sulfanyl]pentanoate.
What is the SMILES notation for methyl 5-[(2-butyl-1,3-dihydro-1,2,4-triazol-5-yl)sulfanyl]pentanoate?
The canonical SMILES for methyl 5-[(2-butyl-1,3-dihydro-1,2,4-triazol-5-yl)sulfanyl]pentanoate is CCCCN1CN=C(SCCCCC(=O)OC)N1.
What is the InChIKey of methyl 5-[(2-butyl-1,3-dihydro-1,2,4-triazol-5-yl)sulfanyl]pentanoate?
The InChIKey is FAVIHCFHHVSXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-3-4-8-15-10-13-12(14-15)18-9-6-5-7-11(16)17-2/h3-10H2,1-2H3,(H,13,14).
What are the key properties of methyl 5-[(2-butyl-1,3-dihydro-1,2,4-triazol-5-yl)sulfanyl]pentanoate?
methyl 5-[(2-butyl-1,3-dihydro-1,2,4-triazol-5-yl)sulfanyl]pentanoate has a molecular weight of 273.40 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-butyl-1,3-dihydro-1,2,4-triazol-5-yl)sulfanyl]pentanoate is sourced from PubChem (CID 139668630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).