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

C9H11N5O2S — CID 106284038

IUPACmethyl 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(C)c2ncn[nH]2)s1
InChIInChI=1S/C9H11N5O2S/c1-5(7-11-4-12-14-7)13-9-10-3-6(17-9)8(15)16-2/h3-5H,1-2H3,(H,10,13)(H,11,12,14)
InChIKeyYQBVHFAXTAVNDW-UHFFFAOYSA-N
MW253.29 g/mol
LogP1.22
Rot. Bonds4

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

methyl 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-5-carboxylate (PubChem CID 106284038) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is methyl 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-5-carboxylate
PubChem CID106284038
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Namemethyl 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(C)c2ncn[nH]2)s1
InChIInChI=1S/C9H11N5O2S/c1-5(7-11-4-12-14-7)13-9-10-3-6(17-9)8(15)16-2/h3-5H,1-2H3,(H,10,13)(H,11,12,14)
InChIKeyYQBVHFAXTAVNDW-UHFFFAOYSA-N
XLogP1.22
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[5-[(1S)-1-aminoethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate
CID 156407738
Methyl 2-[5-(1-aminoethyl)-3-cyclopropyl-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate
CID 156407739
methyl 2-[5-[(1S)-1-aminoethyl]-3-methyl-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate;hydrochloride
CID 156407979
methyl 2-[5-[(1S)-1-aminoethyl]-3-methyl-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate
CID 156407980
Methyl 2-[5-(1-aminoethyl)-3-methyl-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate;hydrochloride
CID 156407981
Methyl 2-[5-(1-aminoethyl)-3-methyl-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate
CID 156407982
Methyl 2-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylate
CID 156416162
methyl 2-[3-cyclopropyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate
CID 156446731
2-[5-[(1S)-1-aminoethyl]-3-methyl-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156446862
methyl 2-[5-[(1S)-1-aminoethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate;hydrochloride
CID 164579984
methyl 2-[3-methyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate
CID 164579986
methyl 2-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylate
CID 170633123

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-5-carboxylate (CID 106284038) is methyl 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC(C)c2ncn[nH]2)s1.
What is the InChIKey of methyl 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is YQBVHFAXTAVNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-5(7-11-4-12-14-7)13-9-10-3-6(17-9)8(15)16-2/h3-5H,1-2H3,(H,10,13)(H,11,12,14).
What are the key properties of methyl 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-5-carboxylate?
methyl 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 253.29 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 106284038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).