ethyl 4-methyl-2-[(2-phenyltriazole-4-carbonyl)amino]-1,3-thiazole-5-carboxylate

C16H15N5O3S — CID 17441893

IUPACethyl 4-methyl-2-[(2-phenyltriazole-4-carbonyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cnn(-c3ccccc3)n2)nc1C
InChIInChI=1S/C16H15N5O3S/c1-3-24-15(23)13-10(2)18-16(25-13)19-14(22)12-9-17-21(20-12)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,18,19,22)
InChIKeyCAFDUJDPOPHMBN-UHFFFAOYSA-N
MW357.40 g/mol
LogP2.46
Rot. Bonds5

About ethyl 4-methyl-2-[(2-phenyltriazole-4-carbonyl)amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[(2-phenyltriazole-4-carbonyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 17441893) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(2-phenyltriazole-4-carbonyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(2-phenyltriazole-4-carbonyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID17441893
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Nameethyl 4-methyl-2-[(2-phenyltriazole-4-carbonyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cnn(-c3ccccc3)n2)nc1C
InChIInChI=1S/C16H15N5O3S/c1-3-24-15(23)13-10(2)18-16(25-13)19-14(22)12-9-17-21(20-12)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,18,19,22)
InChIKeyCAFDUJDPOPHMBN-UHFFFAOYSA-N
XLogP2.46
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(2-phenyltriazole-4-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(2-phenyltriazole-4-carbonyl)amino]-1,3-thiazole-5-carboxylate (CID 17441893) is ethyl 4-methyl-2-[(2-phenyltriazole-4-carbonyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(2-phenyltriazole-4-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(2-phenyltriazole-4-carbonyl)amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2cnn(-c3ccccc3)n2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[(2-phenyltriazole-4-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is CAFDUJDPOPHMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-3-24-15(23)13-10(2)18-16(25-13)19-14(22)12-9-17-21(20-12)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,18,19,22).
What are the key properties of ethyl 4-methyl-2-[(2-phenyltriazole-4-carbonyl)amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[(2-phenyltriazole-4-carbonyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 357.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(2-phenyltriazole-4-carbonyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 17441893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).