1-[4-(difluoromethoxy)phenyl]-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole

C16H13F2N7OS2 — CID 55988803

IUPAC1-[4-(difluoromethoxy)phenyl]-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
SMILESCn1c(SCc2nnnn2-c2ccc(OC(F)F)cc2)nnc1-c1cccs1
InChIInChI=1S/C16H13F2N7OS2/c1-24-14(12-3-2-8-27-12)20-21-16(24)28-9-13-19-22-23-25(13)10-4-6-11(7-5-10)26-15(17)18/h2-8,15H,9H2,1H3
InChIKeyAGTSQFBTUHDLCY-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.41
Rot. Bonds7

About 1-[4-(difluoromethoxy)phenyl]-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole

1-[4-(difluoromethoxy)phenyl]-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole (PubChem CID 55988803) has the molecular formula C16H13F2N7OS2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
PubChem CID55988803
Molecular FormulaC16H13F2N7OS2
Molecular Weight421.46 g/mol
Exact Mass421.06
IUPAC Name1-[4-(difluoromethoxy)phenyl]-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
SMILESCn1c(SCc2nnnn2-c2ccc(OC(F)F)cc2)nnc1-c1cccs1
InChIInChI=1S/C16H13F2N7OS2/c1-24-14(12-3-2-8-27-12)20-21-16(24)28-9-13-19-22-23-25(13)10-4-6-11(7-5-10)26-15(17)18/h2-8,15H,9H2,1H3
InChIKeyAGTSQFBTUHDLCY-UHFFFAOYSA-N
XLogP3.41
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole
CID 60558770
1-[4-(difluoromethoxy)phenyl]-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
CID 55989050
1-(4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 35500310
propan-2-yl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 938448
5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-[4-(difluoromethoxy)phenyl]tetrazole
CID 60558977
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 1375449
3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 679994
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 662645
1-[4-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2378253
4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 52727162
4-methyl-3-thiophen-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2001525
3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 10067157

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole (CID 55988803) is 1-[4-(difluoromethoxy)phenyl]-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole is Cn1c(SCc2nnnn2-c2ccc(OC(F)F)cc2)nnc1-c1cccs1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole?
The InChIKey is AGTSQFBTUHDLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N7OS2/c1-24-14(12-3-2-8-27-12)20-21-16(24)28-9-13-19-22-23-25(13)10-4-6-11(7-5-10)26-15(17)18/h2-8,15H,9H2,1H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole?
1-[4-(difluoromethoxy)phenyl]-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole has a molecular weight of 421.46 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole is sourced from PubChem (CID 55988803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).