tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate

C17H21BrF2N4O3S — CID 166044441

IUPACtert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
SMILESCc1nn(CC(CNC(=O)OC(C)(C)C)=C(F)F)c(=O)n1Cc1ccc(Br)s1
InChIInChI=1S/C17H21BrF2N4O3S/c1-10-22-24(16(26)23(10)9-12-5-6-13(18)28-12)8-11(14(19)20)7-21-15(25)27-17(2,3)4/h5-6H,7-9H2,1-4H3,(H,21,25)
InChIKeyKSVRCMBLMSKHQP-UHFFFAOYSA-N
MW479.35 g/mol
LogP3.90
Rot. Bonds6

About tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate

tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate (PubChem CID 166044441) has the molecular formula C17H21BrF2N4O3S and a molecular weight of 479.35 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
PubChem CID166044441
Molecular FormulaC17H21BrF2N4O3S
Molecular Weight479.35 g/mol
Exact Mass478.05
IUPAC Nametert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
SMILESCc1nn(CC(CNC(=O)OC(C)(C)C)=C(F)F)c(=O)n1Cc1ccc(Br)s1
InChIInChI=1S/C17H21BrF2N4O3S/c1-10-22-24(16(26)23(10)9-12-5-6-13(18)28-12)8-11(14(19)20)7-21-15(25)27-17(2,3)4/h5-6H,7-9H2,1-4H3,(H,21,25)
InChIKeyKSVRCMBLMSKHQP-UHFFFAOYSA-N
XLogP3.90
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 166044431
tert-butyl N-[2-[[4-[(6-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 154597417
tert-butyl N-[2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 154597421
tert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 166044453
[2-[[4-[(5-bromo-2-pyridinyl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate
CID 175499478
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1-ethylpyrazol-4-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 174211128
tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate
CID 55590483
methyl 3-[(5-bromothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylate
CID 65171109
tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883485
tert-butyl N-[2-[(5-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate
CID 106507452
[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate
CID 175499480
tert-butyl N-[(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153406467

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate (CID 166044441) is tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate is Cc1nn(CC(CNC(=O)OC(C)(C)C)=C(F)F)c(=O)n1Cc1ccc(Br)s1.
What is the InChIKey of tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?
The InChIKey is KSVRCMBLMSKHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF2N4O3S/c1-10-22-24(16(26)23(10)9-12-5-6-13(18)28-12)8-11(14(19)20)7-21-15(25)27-17(2,3)4/h5-6H,7-9H2,1-4H3,(H,21,25).
What are the key properties of tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?
tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate has a molecular weight of 479.35 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate is sourced from PubChem (CID 166044441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).