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

C10H12ClN5O2S — CID 62119442

IUPACmethyl 4-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(C)c2nncn2C)nc1Cl
InChIInChI=1S/C10H12ClN5O2S/c1-5(8-15-12-4-16(8)2)13-10-14-7(11)6(19-10)9(17)18-3/h4-5H,1-3H3,(H,13,14)
InChIKeyKMTLLNKGKWAKMT-UHFFFAOYSA-N
MW301.76 g/mol
LogP1.88
Rot. Bonds4

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

methyl 4-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-thiazole-5-carboxylate (PubChem CID 62119442) has the molecular formula C10H12ClN5O2S and a molecular weight of 301.76 g/mol. Its IUPAC name is methyl 4-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-thiazole-5-carboxylate
PubChem CID62119442
Molecular FormulaC10H12ClN5O2S
Molecular Weight301.76 g/mol
Exact Mass301.04
IUPAC Namemethyl 4-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(C)c2nncn2C)nc1Cl
InChIInChI=1S/C10H12ClN5O2S/c1-5(8-15-12-4-16(8)2)13-10-14-7(11)6(19-10)9(17)18-3/h4-5H,1-3H3,(H,13,14)
InChIKeyKMTLLNKGKWAKMT-UHFFFAOYSA-N
XLogP1.88
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-thiazole-5-carboxylate (CID 62119442) is methyl 4-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(C)c2nncn2C)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is KMTLLNKGKWAKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O2S/c1-5(8-15-12-4-16(8)2)13-10-14-7(11)6(19-10)9(17)18-3/h4-5H,1-3H3,(H,13,14).
What are the key properties of methyl 4-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 301.76 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 62119442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).