methyl 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate

C18H14ClF3N4O3 — CID 126645532

IUPACmethyl 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c(Cl)c1
InChIInChI=1S/C18H14ClF3N4O3/c1-28-16(27)11-2-3-12(15(19)8-11)9-23-17-24-10-26(25-17)13-4-6-14(7-5-13)29-18(20,21)22/h2-8,10H,9H2,1H3,(H,23,25)
InChIKeyCRDPAZKAQULXHU-UHFFFAOYSA-N
MW426.78 g/mol
LogP4.22
Rot. Bonds6

About methyl 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate

methyl 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate (PubChem CID 126645532) has the molecular formula C18H14ClF3N4O3 and a molecular weight of 426.78 g/mol. Its IUPAC name is methyl 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate
PubChem CID126645532
Molecular FormulaC18H14ClF3N4O3
Molecular Weight426.78 g/mol
Exact Mass426.07
IUPAC Namemethyl 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c(Cl)c1
InChIInChI=1S/C18H14ClF3N4O3/c1-28-16(27)11-2-3-12(15(19)8-11)9-23-17-24-10-26(25-17)13-4-6-14(7-5-13)29-18(20,21)22/h2-8,10H,9H2,1H3,(H,23,25)
InChIKeyCRDPAZKAQULXHU-UHFFFAOYSA-N
XLogP4.22
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.78
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate (CID 126645532) is methyl 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate is COC(=O)c1ccc(CNc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate?
The InChIKey is CRDPAZKAQULXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O3/c1-28-16(27)11-2-3-12(15(19)8-11)9-23-17-24-10-26(25-17)13-4-6-14(7-5-13)29-18(20,21)22/h2-8,10H,9H2,1H3,(H,23,25).
What are the key properties of methyl 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate?
methyl 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate has a molecular weight of 426.78 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate is sourced from PubChem (CID 126645532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).