tert-butyl N-[3-[1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamate

C17H22F2N4O2 — CID 139349889

IUPACtert-butyl N-[3-[1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamate
SMILESCn1cnnc1CC(c1cccc(NC(=O)OC(C)(C)C)c1)C(F)F
InChIInChI=1S/C17H22F2N4O2/c1-17(2,3)25-16(24)21-12-7-5-6-11(8-12)13(15(18)19)9-14-22-20-10-23(14)4/h5-8,10,13,15H,9H2,1-4H3,(H,21,24)
InChIKeyPTGACYLSGGNLOR-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.75
Rot. Bonds5

About tert-butyl N-[3-[1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamate

tert-butyl N-[3-[1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamate (PubChem CID 139349889) has the molecular formula C17H22F2N4O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is tert-butyl N-[3-[1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamate
PubChem CID139349889
Molecular FormulaC17H22F2N4O2
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Nametert-butyl N-[3-[1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamate
SMILESCn1cnnc1CC(c1cccc(NC(=O)OC(C)(C)C)c1)C(F)F
InChIInChI=1S/C17H22F2N4O2/c1-17(2,3)25-16(24)21-12-7-5-6-11(8-12)13(15(18)19)9-14-22-20-10-23(14)4/h5-8,10,13,15H,9H2,1-4H3,(H,21,24)
InChIKeyPTGACYLSGGNLOR-UHFFFAOYSA-N
XLogP3.75
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamate (CID 139349889) is tert-butyl N-[3-[1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamate is Cn1cnnc1CC(c1cccc(NC(=O)OC(C)(C)C)c1)C(F)F.
What is the InChIKey of tert-butyl N-[3-[1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamate?
The InChIKey is PTGACYLSGGNLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O2/c1-17(2,3)25-16(24)21-12-7-5-6-11(8-12)13(15(18)19)9-14-22-20-10-23(14)4/h5-8,10,13,15H,9H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[3-[1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamate?
tert-butyl N-[3-[1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamate has a molecular weight of 352.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamate is sourced from PubChem (CID 139349889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).