tert-butyl N-[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamate

C17H19F2N5O3 — CID 139305854

IUPACtert-butyl N-[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1ccc(C#N)c(-c2ncnn2C(F)F)c1
InChIInChI=1S/C17H19F2N5O3/c1-17(2,3)27-16(26)23-13(8-25)10-4-5-11(7-20)12(6-10)14-21-9-22-24(14)15(18)19/h4-6,9,13,15,25H,8H2,1-3H3,(H,23,26)/t13-/m1/s1
InChIKeyTUUYVIQQHQJRHM-CYBMUJFWSA-N
MW379.37 g/mol
LogP2.77
Rot. Bonds5

About tert-butyl N-[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamate

tert-butyl N-[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamate (PubChem CID 139305854) has the molecular formula C17H19F2N5O3 and a molecular weight of 379.37 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamate
PubChem CID139305854
Molecular FormulaC17H19F2N5O3
Molecular Weight379.37 g/mol
Exact Mass379.15
IUPAC Nametert-butyl N-[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1ccc(C#N)c(-c2ncnn2C(F)F)c1
InChIInChI=1S/C17H19F2N5O3/c1-17(2,3)27-16(26)23-13(8-25)10-4-5-11(7-20)12(6-10)14-21-9-22-24(14)15(18)19/h4-6,9,13,15,25H,8H2,1-3H3,(H,23,26)/t13-/m1/s1
InChIKeyTUUYVIQQHQJRHM-CYBMUJFWSA-N
XLogP2.77
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamate (CID 139305854) is tert-butyl N-[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)c1ccc(C#N)c(-c2ncnn2C(F)F)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamate?
The InChIKey is TUUYVIQQHQJRHM-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19F2N5O3/c1-17(2,3)27-16(26)23-13(8-25)10-4-5-11(7-20)12(6-10)14-21-9-22-24(14)15(18)19/h4-6,9,13,15,25H,8H2,1-3H3,(H,23,26)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamate?
tert-butyl N-[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamate has a molecular weight of 379.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamate is sourced from PubChem (CID 139305854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).