[2-(trifluoromethyl)phenyl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate

C23H14F6N4O3 — CID 50913059

IUPAC[2-(trifluoromethyl)phenyl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C23H14F6N4O3/c24-22(25,26)18-3-1-2-4-19(18)35-21(34)31-15-7-5-14(6-8-15)20-30-13-33(32-20)16-9-11-17(12-10-16)36-23(27,28)29/h1-13H,(H,31,34)
InChIKeyBFLVWZXFUQKHBA-UHFFFAOYSA-N
MW508.38 g/mol
LogP6.46
Rot. Bonds5

About [2-(trifluoromethyl)phenyl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate

[2-(trifluoromethyl)phenyl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate (PubChem CID 50913059) has the molecular formula C23H14F6N4O3 and a molecular weight of 508.38 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
PubChem CID50913059
Molecular FormulaC23H14F6N4O3
Molecular Weight508.38 g/mol
Exact Mass508.10
IUPAC Name[2-(trifluoromethyl)phenyl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C23H14F6N4O3/c24-22(25,26)18-3-1-2-4-19(18)35-21(34)31-15-7-5-14(6-8-15)20-30-13-33(32-20)16-9-11-17(12-10-16)36-23(27,28)29/h1-13H,(H,31,34)
InChIKeyBFLVWZXFUQKHBA-UHFFFAOYSA-N
XLogP6.46
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.38
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 156146691
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CID 45942726
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CID 45970542
CID 45970542
CID 45970552
CID 45970552
CID 45970607
CID 45970607
CID 45970609
CID 45970609
CID 83275149
CID 83275149
CID 83285341
CID 83285341
CID 44230219
CID 44230219
CID 50898353
CID 50898353

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?
The IUPAC name of [2-(trifluoromethyl)phenyl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate (CID 50913059) is [2-(trifluoromethyl)phenyl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?
The canonical SMILES for [2-(trifluoromethyl)phenyl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate is O=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Oc1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)phenyl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?
The InChIKey is BFLVWZXFUQKHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6N4O3/c24-22(25,26)18-3-1-2-4-19(18)35-21(34)31-15-7-5-14(6-8-15)20-30-13-33(32-20)16-9-11-17(12-10-16)36-23(27,28)29/h1-13H,(H,31,34).
What are the key properties of [2-(trifluoromethyl)phenyl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?
[2-(trifluoromethyl)phenyl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate has a molecular weight of 508.38 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 50913059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).