methyl N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate

C10H18N4O2S — CID 15017028

IUPACmethyl N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate
SMILESCOC(=O)NCCSc1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C10H18N4O2S/c1-10(2,3)7-12-8(14-13-7)17-6-5-11-9(15)16-4/h5-6H2,1-4H3,(H,11,15)(H,12,13,14)
InChIKeyADAHBRRVVBUUCZ-UHFFFAOYSA-N
MW258.35 g/mol
LogP1.55
Rot. Bonds4

About methyl N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate

methyl N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate (PubChem CID 15017028) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is methyl N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate
PubChem CID15017028
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Namemethyl N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate
SMILESCOC(=O)NCCSc1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C10H18N4O2S/c1-10(2,3)7-12-8(14-13-7)17-6-5-11-9(15)16-4/h5-6H2,1-4H3,(H,11,15)(H,12,13,14)
InChIKeyADAHBRRVVBUUCZ-UHFFFAOYSA-N
XLogP1.55
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate (CID 15017028) is methyl N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate is COC(=O)NCCSc1n[nH]c(C(C)(C)C)n1.
What is the InChIKey of methyl N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate?
The InChIKey is ADAHBRRVVBUUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-10(2,3)7-12-8(14-13-7)17-6-5-11-9(15)16-4/h5-6H2,1-4H3,(H,11,15)(H,12,13,14).
What are the key properties of methyl N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate?
methyl N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate has a molecular weight of 258.35 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate is sourced from PubChem (CID 15017028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).