[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid

C13H11F2N5O3 — CID 138545290

IUPAC[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid
SMILESN#Cc1ccc([C@@H](CO)NC(=O)O)cc1-c1ncnn1C(F)F
InChIInChI=1S/C13H11F2N5O3/c14-12(15)20-11(17-6-18-20)9-3-7(1-2-8(9)4-16)10(5-21)19-13(22)23/h1-3,6,10,12,19,21H,5H2,(H,22,23)/t10-/m1/s1
InChIKeyVZVBVDXRQYLPPP-SNVBAGLBSA-N
MW323.26 g/mol
LogP1.51
Rot. Bonds5

About [(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid

[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid (PubChem CID 138545290) has the molecular formula C13H11F2N5O3 and a molecular weight of 323.26 g/mol. Its IUPAC name is [(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid
PubChem CID138545290
Molecular FormulaC13H11F2N5O3
Molecular Weight323.26 g/mol
Exact Mass323.08
IUPAC Name[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid
SMILESN#Cc1ccc([C@@H](CO)NC(=O)O)cc1-c1ncnn1C(F)F
InChIInChI=1S/C13H11F2N5O3/c14-12(15)20-11(17-6-18-20)9-3-7(1-2-8(9)4-16)10(5-21)19-13(22)23/h1-3,6,10,12,19,21H,5H2,(H,22,23)/t10-/m1/s1
InChIKeyVZVBVDXRQYLPPP-SNVBAGLBSA-N
XLogP1.51
TPSA124.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid?
The IUPAC name of [(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid (CID 138545290) is [(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid?
The canonical SMILES for [(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid is N#Cc1ccc([C@@H](CO)NC(=O)O)cc1-c1ncnn1C(F)F.
What is the InChIKey of [(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid?
The InChIKey is VZVBVDXRQYLPPP-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H11F2N5O3/c14-12(15)20-11(17-6-18-20)9-3-7(1-2-8(9)4-16)10(5-21)19-13(22)23/h1-3,6,10,12,19,21H,5H2,(H,22,23)/t10-/m1/s1.
What are the key properties of [(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid?
[(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid has a molecular weight of 323.26 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid is sourced from PubChem (CID 138545290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).