2-[(2-nitrophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole

C16H10F3N3O2S — CID 177007553

IUPAC2-[(2-nitrophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1ccccc1Cc1nnc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C16H10F3N3O2S/c17-16(18,19)12-7-5-10(6-8-12)15-21-20-14(25-15)9-11-3-1-2-4-13(11)22(23)24/h1-8H,9H2
InChIKeyIBJFHOUKIQUUGT-UHFFFAOYSA-N
MW365.34 g/mol
LogP4.72
Rot. Bonds4

About 2-[(2-nitrophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole

2-[(2-nitrophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole (PubChem CID 177007553) has the molecular formula C16H10F3N3O2S and a molecular weight of 365.34 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(2-nitrophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
PubChem CID177007553
Molecular FormulaC16H10F3N3O2S
Molecular Weight365.34 g/mol
Exact Mass365.04
IUPAC Name2-[(2-nitrophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1ccccc1Cc1nnc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C16H10F3N3O2S/c17-16(18,19)12-7-5-10(6-8-12)15-21-20-14(25-15)9-11-3-1-2-4-13(11)22(23)24/h1-8H,9H2
InChIKeyIBJFHOUKIQUUGT-UHFFFAOYSA-N
XLogP4.72
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-[4-[2-methyl-1-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]phenyl]propan-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]aniline
CID 177007623
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
2-propyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
CID 134955904
2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420877
2-(2-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 956534
2-ethyl-5-(2-nitrophenyl)-1,3,4-thiadiazole
CID 66942360
1-nitro-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 18551352
2-chloro-1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 119024808
1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine
CID 117047399
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate
CID 2091999
(2-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690137

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(2-nitrophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole (CID 177007553) is 2-[(2-nitrophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(2-nitrophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(2-nitrophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole is O=[N+]([O-])c1ccccc1Cc1nnc(-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 2-[(2-nitrophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
The InChIKey is IBJFHOUKIQUUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O2S/c17-16(18,19)12-7-5-10(6-8-12)15-21-20-14(25-15)9-11-3-1-2-4-13(11)22(23)24/h1-8H,9H2.
What are the key properties of 2-[(2-nitrophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
2-[(2-nitrophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole has a molecular weight of 365.34 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 177007553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).