1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole

C14H13ClF3N7OS — CID 52727199

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
SMILESCOCCn1cnnc1SCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H13ClF3N7OS/c1-26-5-4-24-8-19-21-13(24)27-7-12-20-22-23-25(12)11-3-2-9(15)6-10(11)14(16,17)18/h2-3,6,8H,4-5,7H2,1H3
InChIKeyGEBGUMZDDLZOHD-UHFFFAOYSA-N
MW419.82 g/mol
LogP2.86
Rot. Bonds7

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole (PubChem CID 52727199) has the molecular formula C14H13ClF3N7OS and a molecular weight of 419.82 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
PubChem CID52727199
Molecular FormulaC14H13ClF3N7OS
Molecular Weight419.82 g/mol
Exact Mass419.05
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
SMILESCOCCn1cnnc1SCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H13ClF3N7OS/c1-26-5-4-24-8-19-21-13(24)27-7-12-20-22-23-25(12)11-3-2-9(15)6-10(11)14(16,17)18/h2-3,6,8H,4-5,7H2,1H3
InChIKeyGEBGUMZDDLZOHD-UHFFFAOYSA-N
XLogP2.86
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole (CID 52727199) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole is COCCn1cnnc1SCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole?
The InChIKey is GEBGUMZDDLZOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N7OS/c1-26-5-4-24-8-19-21-13(24)27-7-12-20-22-23-25(12)11-3-2-9(15)6-10(11)14(16,17)18/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole?
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole has a molecular weight of 419.82 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole is sourced from PubChem (CID 52727199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).