ethyl 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)pentanoate

C13H17N3O2S — CID 79471994

IUPACethyl 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)pentanoate
SMILESCCCC(C(=O)OCC)c1nc(-c2cccs2)n[nH]1
InChIInChI=1S/C13H17N3O2S/c1-3-6-9(13(17)18-4-2)11-14-12(16-15-11)10-7-5-8-19-10/h5,7-9H,3-4,6H2,1-2H3,(H,14,15,16)
InChIKeyOSAQAVDAPJFAMB-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.98
Rot. Bonds6

About ethyl 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)pentanoate

ethyl 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)pentanoate (PubChem CID 79471994) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is ethyl 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)pentanoate
PubChem CID79471994
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Nameethyl 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)pentanoate
SMILESCCCC(C(=O)OCC)c1nc(-c2cccs2)n[nH]1
InChIInChI=1S/C13H17N3O2S/c1-3-6-9(13(17)18-4-2)11-14-12(16-15-11)10-7-5-8-19-10/h5,7-9H,3-4,6H2,1-2H3,(H,14,15,16)
InChIKeyOSAQAVDAPJFAMB-UHFFFAOYSA-N
XLogP2.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine
CID 94573698
(R)-(4-methylphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 97287931
5-(2-ethoxyethyl)-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62735263
phenyl-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanol
CID 55111758
5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole
CID 103310053
2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62733596
(S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 97287378
ethyl 2-(3-bromothiophen-2-yl)pentanoate
CID 83043654
5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 55090566
(2R)-N-[(2R)-pentan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 97210964
ethyl (2R)-2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoate
CID 690947
ethyl 4-thiophen-2-yl-1,3-thiazole-2-carboxylate
CID 22009789

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)pentanoate?
The IUPAC name of ethyl 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)pentanoate (CID 79471994) is ethyl 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)pentanoate.
What is the SMILES notation for ethyl 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)pentanoate?
The canonical SMILES for ethyl 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)pentanoate is CCCC(C(=O)OCC)c1nc(-c2cccs2)n[nH]1.
What is the InChIKey of ethyl 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)pentanoate?
The InChIKey is OSAQAVDAPJFAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-6-9(13(17)18-4-2)11-14-12(16-15-11)10-7-5-8-19-10/h5,7-9H,3-4,6H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)pentanoate?
ethyl 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)pentanoate has a molecular weight of 279.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)pentanoate is sourced from PubChem (CID 79471994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).