1-methyl-4-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]tetrazol-5-one

C19H18F3N5OS2 — CID 142358827

IUPAC1-methyl-4-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]tetrazol-5-one
SMILESCS/C(=N\c1cccc(C(F)(F)F)c1)SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C19H18F3N5OS2/c1-12-6-4-9-16(27-18(28)26(2)24-25-27)15(12)11-30-17(29-3)23-14-8-5-7-13(10-14)19(20,21)22/h4-10H,11H2,1-3H3/b23-17+
InChIKeyURIVNAJSHMWDPZ-HAVVHWLPSA-N
MW453.52 g/mol
LogP4.58
Rot. Bonds4

About 1-methyl-4-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]tetrazol-5-one

1-methyl-4-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]tetrazol-5-one (PubChem CID 142358827) has the molecular formula C19H18F3N5OS2 and a molecular weight of 453.52 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]tetrazol-5-one
PubChem CID142358827
Molecular FormulaC19H18F3N5OS2
Molecular Weight453.52 g/mol
Exact Mass453.09
IUPAC Name1-methyl-4-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]tetrazol-5-one
SMILESCS/C(=N\c1cccc(C(F)(F)F)c1)SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C19H18F3N5OS2/c1-12-6-4-9-16(27-18(28)26(2)24-25-27)15(12)11-30-17(29-3)23-14-8-5-7-13(10-14)19(20,21)22/h4-10H,11H2,1-3H3/b23-17+
InChIKeyURIVNAJSHMWDPZ-HAVVHWLPSA-N
XLogP4.58
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]tetrazol-5-one (CID 142358827) is 1-methyl-4-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]tetrazol-5-one is CS/C(=N\c1cccc(C(F)(F)F)c1)SCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]tetrazol-5-one?
The InChIKey is URIVNAJSHMWDPZ-HAVVHWLPSA-N. The full InChI is InChI=1S/C19H18F3N5OS2/c1-12-6-4-9-16(27-18(28)26(2)24-25-27)15(12)11-30-17(29-3)23-14-8-5-7-13(10-14)19(20,21)22/h4-10H,11H2,1-3H3/b23-17+.
What are the key properties of 1-methyl-4-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]tetrazol-5-one has a molecular weight of 453.52 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 142358827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).