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

C15H13ClF3N7S — CID 52727723

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
SMILESC=CCn1c(C)nnc1SCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H13ClF3N7S/c1-3-6-25-9(2)20-22-14(25)27-8-13-21-23-24-26(13)12-5-4-10(16)7-11(12)15(17,18)19/h3-5,7H,1,6,8H2,2H3
InChIKeyQAQPHSCOTNXFAU-UHFFFAOYSA-N
MW415.83 g/mol
LogP3.71
Rot. Bonds6

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

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole (PubChem CID 52727723) has the molecular formula C15H13ClF3N7S and a molecular weight of 415.83 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
PubChem CID52727723
Molecular FormulaC15H13ClF3N7S
Molecular Weight415.83 g/mol
Exact Mass415.06
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
SMILESC=CCn1c(C)nnc1SCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H13ClF3N7S/c1-3-6-25-9(2)20-22-14(25)27-8-13-21-23-24-26(13)12-5-4-10(16)7-11(12)15(17,18)19/h3-5,7H,1,6,8H2,2H3
InChIKeyQAQPHSCOTNXFAU-UHFFFAOYSA-N
XLogP3.71
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole (CID 52727723) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole is C=CCn1c(C)nnc1SCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole?
The InChIKey is QAQPHSCOTNXFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N7S/c1-3-6-25-9(2)20-22-14(25)27-8-13-21-23-24-26(13)12-5-4-10(16)7-11(12)15(17,18)19/h3-5,7H,1,6,8H2,2H3.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole?
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole has a molecular weight of 415.83 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole is sourced from PubChem (CID 52727723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).