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

C11H20N4O2S — CID 63033589

IUPACethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate
SMILESCCOC(=O)C(CCSc1ncn[nH]1)NC(C)C
InChIInChI=1S/C11H20N4O2S/c1-4-17-10(16)9(14-8(2)3)5-6-18-11-12-7-13-15-11/h7-9,14H,4-6H2,1-3H3,(H,12,13,15)
InChIKeyNNNBQLMZMZSQEP-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.22
Rot. Bonds8

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

ethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate (PubChem CID 63033589) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is ethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate
PubChem CID63033589
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Nameethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate
SMILESCCOC(=O)C(CCSc1ncn[nH]1)NC(C)C
InChIInChI=1S/C11H20N4O2S/c1-4-17-10(16)9(14-8(2)3)5-6-18-11-12-7-13-15-11/h7-9,14H,4-6H2,1-3H3,(H,12,13,15)
InChIKeyNNNBQLMZMZSQEP-UHFFFAOYSA-N
XLogP1.22
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate?
The IUPAC name of ethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate (CID 63033589) is ethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate.
What is the SMILES notation for ethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate?
The canonical SMILES for ethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate is CCOC(=O)C(CCSc1ncn[nH]1)NC(C)C.
What is the InChIKey of ethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate?
The InChIKey is NNNBQLMZMZSQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-4-17-10(16)9(14-8(2)3)5-6-18-11-12-7-13-15-11/h7-9,14H,4-6H2,1-3H3,(H,12,13,15).
What are the key properties of ethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate?
ethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate has a molecular weight of 272.37 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate is sourced from PubChem (CID 63033589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).