2-methyl-4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-1,3-thiazole

C14H10F3N5O2S2 — CID 2744079

IUPAC2-methyl-4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESCc1nc(-c2nnc(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n2C)cs1
InChIInChI=1S/C14H10F3N5O2S2/c1-7-18-9(6-25-7)12-19-20-13(21(12)2)26-11-4-3-8(14(15,16)17)5-10(11)22(23)24/h3-6H,1-2H3
InChIKeyYWXBLWVXJCYSRO-UHFFFAOYSA-N
MW401.40 g/mol
LogP4.33
Rot. Bonds4

About 2-methyl-4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-1,3-thiazole

2-methyl-4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 2744079) has the molecular formula C14H10F3N5O2S2 and a molecular weight of 401.40 g/mol. Its IUPAC name is 2-methyl-4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-1,3-thiazole
PubChem CID2744079
Molecular FormulaC14H10F3N5O2S2
Molecular Weight401.40 g/mol
Exact Mass401.02
IUPAC Name2-methyl-4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESCc1nc(-c2nnc(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n2C)cs1
InChIInChI=1S/C14H10F3N5O2S2/c1-7-18-9(6-25-7)12-19-20-13(21(12)2)26-11-4-3-8(14(15,16)17)5-10(11)22(23)24/h3-6H,1-2H3
InChIKeyYWXBLWVXJCYSRO-UHFFFAOYSA-N
XLogP4.33
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-1,3-thiazole (CID 2744079) is 2-methyl-4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-1,3-thiazole is Cc1nc(-c2nnc(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n2C)cs1.
What is the InChIKey of 2-methyl-4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-1,3-thiazole?
The InChIKey is YWXBLWVXJCYSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O2S2/c1-7-18-9(6-25-7)12-19-20-13(21(12)2)26-11-4-3-8(14(15,16)17)5-10(11)22(23)24/h3-6H,1-2H3.
What are the key properties of 2-methyl-4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-1,3-thiazole?
2-methyl-4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 401.40 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 2744079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).