ethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate

C19H23N3O2S — CID 40538463

IUPACethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)[C@@H](c2cccs2)N1C(C)(C)C
InChIInChI=1S/C19H23N3O2S/c1-5-24-18(23)16-20-22(14-10-7-6-8-11-14)17(15-12-9-13-25-15)21(16)19(2,3)4/h6-13,17H,5H2,1-4H3/t17-/m0/s1
InChIKeyCWBWZJJSSTUTPN-KRWDZBQOSA-N
MW357.48 g/mol
LogP4.24
Rot. Bonds4

About ethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate

ethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate (PubChem CID 40538463) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is ethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate
PubChem CID40538463
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Nameethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)[C@@H](c2cccs2)N1C(C)(C)C
InChIInChI=1S/C19H23N3O2S/c1-5-24-18(23)16-20-22(14-10-7-6-8-11-14)17(15-12-9-13-25-15)21(16)19(2,3)4/h6-13,17H,5H2,1-4H3/t17-/m0/s1
InChIKeyCWBWZJJSSTUTPN-KRWDZBQOSA-N
XLogP4.24
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-4-tert-butyl-2-(4-chlorophenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
CID 40532355
diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate
CID 758713
3-O-ethyl 6-O-methyl 7-methyl-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
CID 11840894
triethyl 1,6-bis(4-bromophenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-3,5,8-tricarboxylate
CID 139248661
diethyl (3S)-2-phenyl-3-thiophen-2-yloxazinane-4,4-dicarboxylate
CID 10000412
ethyl 2-oxo-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4652033
ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate
CID 3692314
diethyl 1-(4-fluorophenyl)-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate
CID 2059915
ethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate
CID 1041660
ethyl (4S)-6-phenyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 685719
ethyl (4R)-6-phenyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 685718
ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 41095613

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate (CID 40538463) is ethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)[C@@H](c2cccs2)N1C(C)(C)C.
What is the InChIKey of ethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate?
The InChIKey is CWBWZJJSSTUTPN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-5-24-18(23)16-20-22(14-10-7-6-8-11-14)17(15-12-9-13-25-15)21(16)19(2,3)4/h6-13,17H,5H2,1-4H3/t17-/m0/s1.
What are the key properties of ethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate?
ethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate has a molecular weight of 357.48 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 40538463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).