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

C12H11ClF2N4O3 — CID 138544983

IUPAC[(1S)-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid
SMILESO=C(O)N[C@H](CO)c1ccc(Cl)c(-c2ncnn2C(F)F)c1
InChIInChI=1S/C12H11ClF2N4O3/c13-8-2-1-6(9(4-20)18-12(21)22)3-7(8)10-16-5-17-19(10)11(14)15/h1-3,5,9,11,18,20H,4H2,(H,21,22)/t9-/m1/s1
InChIKeyCDMBZIBAGMZBJF-SECBINFHSA-N
MW332.69 g/mol
LogP2.29
Rot. Bonds5

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

[(1S)-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid (PubChem CID 138544983) has the molecular formula C12H11ClF2N4O3 and a molecular weight of 332.69 g/mol. Its IUPAC name is [(1S)-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid
PubChem CID138544983
Molecular FormulaC12H11ClF2N4O3
Molecular Weight332.69 g/mol
Exact Mass332.05
IUPAC Name[(1S)-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid
SMILESO=C(O)N[C@H](CO)c1ccc(Cl)c(-c2ncnn2C(F)F)c1
InChIInChI=1S/C12H11ClF2N4O3/c13-8-2-1-6(9(4-20)18-12(21)22)3-7(8)10-16-5-17-19(10)11(14)15/h1-3,5,9,11,18,20H,4H2,(H,21,22)/t9-/m1/s1
InChIKeyCDMBZIBAGMZBJF-SECBINFHSA-N
XLogP2.29
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.69
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid?
The IUPAC name of [(1S)-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid (CID 138544983) is [(1S)-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid?
The canonical SMILES for [(1S)-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid is O=C(O)N[C@H](CO)c1ccc(Cl)c(-c2ncnn2C(F)F)c1.
What is the InChIKey of [(1S)-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid?
The InChIKey is CDMBZIBAGMZBJF-SECBINFHSA-N. The full InChI is InChI=1S/C12H11ClF2N4O3/c13-8-2-1-6(9(4-20)18-12(21)22)3-7(8)10-16-5-17-19(10)11(14)15/h1-3,5,9,11,18,20H,4H2,(H,21,22)/t9-/m1/s1.
What are the key properties of [(1S)-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid?
[(1S)-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid has a molecular weight of 332.69 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-hydroxyethyl]carbamic acid is sourced from PubChem (CID 138544983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).