4-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]-1,3-thiazol-2-amine

C15H14F3N7OS — CID 86647359

IUPAC4-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]-1,3-thiazol-2-amine
SMILESCc1ccc(C(=NOCc2csc(N)n2)c2nnnn2C)cc1C(F)(F)F
InChIInChI=1S/C15H14F3N7OS/c1-8-3-4-9(5-11(8)15(16,17)18)12(13-21-23-24-25(13)2)22-26-6-10-7-27-14(19)20-10/h3-5,7H,6H2,1-2H3,(H2,19,20)
InChIKeyHNBBWQAYFXPASF-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.55
Rot. Bonds5

About 4-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]-1,3-thiazol-2-amine

4-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]-1,3-thiazol-2-amine (PubChem CID 86647359) has the molecular formula C15H14F3N7OS and a molecular weight of 397.39 g/mol. Its IUPAC name is 4-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]-1,3-thiazol-2-amine
PubChem CID86647359
Molecular FormulaC15H14F3N7OS
Molecular Weight397.39 g/mol
Exact Mass397.09
IUPAC Name4-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]-1,3-thiazol-2-amine
SMILESCc1ccc(C(=NOCc2csc(N)n2)c2nnnn2C)cc1C(F)(F)F
InChIInChI=1S/C15H14F3N7OS/c1-8-3-4-9(5-11(8)15(16,17)18)12(13-21-23-24-25(13)2)22-26-6-10-7-27-14(19)20-10/h3-5,7H,6H2,1-2H3,(H2,19,20)
InChIKeyHNBBWQAYFXPASF-UHFFFAOYSA-N
XLogP2.55
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]-1,3-thiazol-2-amine (CID 86647359) is 4-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]-1,3-thiazol-2-amine is Cc1ccc(C(=NOCc2csc(N)n2)c2nnnn2C)cc1C(F)(F)F.
What is the InChIKey of 4-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]-1,3-thiazol-2-amine?
The InChIKey is HNBBWQAYFXPASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N7OS/c1-8-3-4-9(5-11(8)15(16,17)18)12(13-21-23-24-25(13)2)22-26-6-10-7-27-14(19)20-10/h3-5,7H,6H2,1-2H3,(H2,19,20).
What are the key properties of 4-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]-1,3-thiazol-2-amine?
4-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]-1,3-thiazol-2-amine has a molecular weight of 397.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 86647359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).