methyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate

C10H18N4O2S — CID 63033761

IUPACmethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate
SMILESCOC(=O)C(CCSc1ncn[nH]1)NC(C)C
InChIInChI=1S/C10H18N4O2S/c1-7(2)13-8(9(15)16-3)4-5-17-10-11-6-12-14-10/h6-8,13H,4-5H2,1-3H3,(H,11,12,14)
InChIKeyJCHHTZKZSPNSHL-UHFFFAOYSA-N
MW258.35 g/mol
LogP0.83
Rot. Bonds7

About methyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate

methyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate (PubChem CID 63033761) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is methyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate
PubChem CID63033761
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Namemethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate
SMILESCOC(=O)C(CCSc1ncn[nH]1)NC(C)C
InChIInChI=1S/C10H18N4O2S/c1-7(2)13-8(9(15)16-3)4-5-17-10-11-6-12-14-10/h6-8,13H,4-5H2,1-3H3,(H,11,12,14)
InChIKeyJCHHTZKZSPNSHL-UHFFFAOYSA-N
XLogP0.83
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate?
The IUPAC name of methyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate (CID 63033761) is methyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate.
What is the SMILES notation for methyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate?
The canonical SMILES for methyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate is COC(=O)C(CCSc1ncn[nH]1)NC(C)C.
What is the InChIKey of methyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate?
The InChIKey is JCHHTZKZSPNSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-7(2)13-8(9(15)16-3)4-5-17-10-11-6-12-14-10/h6-8,13H,4-5H2,1-3H3,(H,11,12,14).
What are the key properties of methyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate?
methyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate has a molecular weight of 258.35 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate is sourced from PubChem (CID 63033761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).