[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate

C17H21ClF2N4O5S — CID 138545147

IUPAC[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC(COS(C)(=O)=O)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C17H21ClF2N4O5S/c1-17(2,3)29-16(25)23-12(8-28-30(4,26)27)10-5-6-11(18)13(7-10)24-15(14(19)20)21-9-22-24/h5-7,9,12,14H,8H2,1-4H3,(H,23,25)
InChIKeyYRISRIXGSKCNJW-UHFFFAOYSA-N
MW466.89 g/mol
LogP3.40
Rot. Bonds7

About [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate

[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate (PubChem CID 138545147) has the molecular formula C17H21ClF2N4O5S and a molecular weight of 466.89 g/mol. Its IUPAC name is [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate.

Molecular Properties

Compound Name[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate
PubChem CID138545147
Molecular FormulaC17H21ClF2N4O5S
Molecular Weight466.89 g/mol
Exact Mass466.09
IUPAC Name[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC(COS(C)(=O)=O)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C17H21ClF2N4O5S/c1-17(2,3)29-16(25)23-12(8-28-30(4,26)27)10-5-6-11(18)13(7-10)24-15(14(19)20)21-9-22-24/h5-7,9,12,14H,8H2,1-4H3,(H,23,25)
InChIKeyYRISRIXGSKCNJW-UHFFFAOYSA-N
XLogP3.40
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.89
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
CID 138544880
[2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 138544881
[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid
CID 138544943
[1-[4-Chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid
CID 138544946
(4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138544955
4-[4-Chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138544956
(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol
CID 138544960
2-Amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol
CID 138544962
[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate
CID 138545146
tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamate
CID 138551957
tert-butyl N-[(E)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethenyl]carbamate
CID 138551958
[2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 138551974

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate?
The IUPAC name of [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate (CID 138545147) is [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate.
What is the SMILES notation for [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate?
The canonical SMILES for [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate is CC(C)(C)OC(=O)NC(COS(C)(=O)=O)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.
What is the InChIKey of [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate?
The InChIKey is YRISRIXGSKCNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF2N4O5S/c1-17(2,3)29-16(25)23-12(8-28-30(4,26)27)10-5-6-11(18)13(7-10)24-15(14(19)20)21-9-22-24/h5-7,9,12,14H,8H2,1-4H3,(H,23,25).
What are the key properties of [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate?
[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate has a molecular weight of 466.89 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate is sourced from PubChem (CID 138545147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).