[2-chloro-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid

C18H12ClF3N4O3 — CID 126644214

IUPAC[2-chloro-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(/C=C/c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1Cl
InChIInChI=1S/C18H12ClF3N4O3/c19-14-9-11(1-7-15(14)24-17(27)28)2-8-16-23-10-26(25-16)12-3-5-13(6-4-12)29-18(20,21)22/h1-10,24H,(H,27,28)/b8-2+
InChIKeyCKRRCFFWEDHMFB-KRXBUXKQSA-N
MW424.77 g/mol
LogP5.08
Rot. Bonds5

About [2-chloro-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid

[2-chloro-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid (PubChem CID 126644214) has the molecular formula C18H12ClF3N4O3 and a molecular weight of 424.77 g/mol. Its IUPAC name is [2-chloro-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-chloro-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid
PubChem CID126644214
Molecular FormulaC18H12ClF3N4O3
Molecular Weight424.77 g/mol
Exact Mass424.06
IUPAC Name[2-chloro-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(/C=C/c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1Cl
InChIInChI=1S/C18H12ClF3N4O3/c19-14-9-11(1-7-15(14)24-17(27)28)2-8-16-23-10-26(25-16)12-3-5-13(6-4-12)29-18(20,21)22/h1-10,24H,(H,27,28)/b8-2+
InChIKeyCKRRCFFWEDHMFB-KRXBUXKQSA-N
XLogP5.08
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.77
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid?
The IUPAC name of [2-chloro-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid (CID 126644214) is [2-chloro-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid.
What is the SMILES notation for [2-chloro-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid?
The canonical SMILES for [2-chloro-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid is O=C(O)Nc1ccc(/C=C/c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1Cl.
What is the InChIKey of [2-chloro-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid?
The InChIKey is CKRRCFFWEDHMFB-KRXBUXKQSA-N. The full InChI is InChI=1S/C18H12ClF3N4O3/c19-14-9-11(1-7-15(14)24-17(27)28)2-8-16-23-10-26(25-16)12-3-5-13(6-4-12)29-18(20,21)22/h1-10,24H,(H,27,28)/b8-2+.
What are the key properties of [2-chloro-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid?
[2-chloro-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid has a molecular weight of 424.77 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid is sourced from PubChem (CID 126644214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).