ethyl 2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate

C10H13N5O2S — CID 80569631

IUPACethyl 2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NCCc2ncn[nH]2)n1
InChIInChI=1S/C10H13N5O2S/c1-2-17-9(16)7-5-18-10(14-7)11-4-3-8-12-6-13-15-8/h5-6H,2-4H2,1H3,(H,11,14)(H,12,13,15)
InChIKeyMVVPOLCVXOHTCB-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.09
Rot. Bonds6

About ethyl 2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate

ethyl 2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate (PubChem CID 80569631) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is ethyl 2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate
PubChem CID80569631
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Nameethyl 2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NCCc2ncn[nH]2)n1
InChIInChI=1S/C10H13N5O2S/c1-2-17-9(16)7-5-18-10(14-7)11-4-3-8-12-6-13-15-8/h5-6H,2-4H2,1H3,(H,11,14)(H,12,13,15)
InChIKeyMVVPOLCVXOHTCB-UHFFFAOYSA-N
XLogP1.09
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 106411484
ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 78907467
ethyl 2-[[3-(methylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylate
CID 80568319
ethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate
CID 106044654
ethyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
CID 114136482
ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate
CID 80569352
ethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 80567880
ethyl 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106378348
ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate
CID 10515652
ethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 80569337
ethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 80567799
ethyl 2-[(5-ethylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106006503

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate (CID 80569631) is ethyl 2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NCCc2ncn[nH]2)n1.
What is the InChIKey of ethyl 2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is MVVPOLCVXOHTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-2-17-9(16)7-5-18-10(14-7)11-4-3-8-12-6-13-15-8/h5-6H,2-4H2,1H3,(H,11,14)(H,12,13,15).
What are the key properties of ethyl 2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 267.31 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 80569631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).