[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid

C12H11ClF2N4O3 — CID 138544943

About [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid

[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid (PubChem CID 138544943) has the molecular formula C12H11ClF2N4O3 and a molecular weight of 332.69 g/mol. Its IUPAC name is [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid
• PubChem CID: 138544943
• Molecular Formula: C12H11ClF2N4O3
• Molecular Weight: 332.69 g/mol
• Exact Mass: 332.05
• IUPAC Name: [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid
• SMILES: O=C(O)N[C@H](CO)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
• InChI: InChI=1S/C12H11ClF2N4O3/c13-7-2-1-6(8(4-20)18-12(21)22)3-9(7)19-11(10(14)15)16-5-17-19/h1-3,5,8,10,18,20H,4H2,(H,21,22)/t8-/m1/s1
• InChIKey: PUCAMNWYMZGIDV-MRVPVSSYSA-N
• XLogP: 2.16
• TPSA: 100.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.69
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid?

The IUPAC name of [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid (CID 138544943) is [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid.

What is the SMILES notation for [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid?

The canonical SMILES for [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid is O=C(O)N[C@H](CO)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.

What is the InChIKey of [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid?

The InChIKey is PUCAMNWYMZGIDV-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H11ClF2N4O3/c13-7-2-1-6(8(4-20)18-12(21)22)3-9(7)19-11(10(14)15)16-5-17-19/h1-3,5,8,10,18,20H,4H2,(H,21,22)/t8-/m1/s1.

What are the key properties of [(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid?

[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid has a molecular weight of 332.69 g/mol, XLogP of 2.16, 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-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid is sourced from PubChem (CID 138544943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).