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

C20H17F2N7OS — CID 60558977

IUPAC5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-[4-(difluoromethoxy)phenyl]tetrazole
SMILESFC(F)Oc1ccc(-n2nnnc2CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H17F2N7OS/c21-19(22)30-16-10-8-15(9-11-16)28-17(24-26-27-28)12-31-20-23-18(13-6-7-13)29(25-20)14-4-2-1-3-5-14/h1-5,8-11,13,19H,6-7,12H2
InChIKeyPXDCMYRCQBEFEQ-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.01
Rot. Bonds8

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

5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-[4-(difluoromethoxy)phenyl]tetrazole (PubChem CID 60558977) has the molecular formula C20H17F2N7OS and a molecular weight of 441.47 g/mol. Its IUPAC name is 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-[4-(difluoromethoxy)phenyl]tetrazole.

Molecular Properties

Compound Name5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-[4-(difluoromethoxy)phenyl]tetrazole
PubChem CID60558977
Molecular FormulaC20H17F2N7OS
Molecular Weight441.47 g/mol
Exact Mass441.12
IUPAC Name5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-[4-(difluoromethoxy)phenyl]tetrazole
SMILESFC(F)Oc1ccc(-n2nnnc2CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H17F2N7OS/c21-19(22)30-16-10-8-15(9-11-16)28-17(24-26-27-28)12-31-20-23-18(13-6-7-13)29(25-20)14-4-2-1-3-5-14/h1-5,8-11,13,19H,6-7,12H2
InChIKeyPXDCMYRCQBEFEQ-UHFFFAOYSA-N
XLogP4.01
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-[4-(difluoromethoxy)phenyl]tetrazole with MolForge

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Related Compounds

5-cyclopropyl-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 60559001
4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 52727162
1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole
CID 60558770
1-[4-(difluoromethoxy)phenyl]-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
CID 55988803
3-benzyl-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38870378
4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole
CID 55987878
2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
CID 60558511
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37095987
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole
CID 7420557
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8806055
5-cyclopentyl-1-[(1-phenyltetrazol-5-yl)methyl]tetrazole
CID 51091387
5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 9262379

Frequently Asked Questions

What is the IUPAC name of 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-[4-(difluoromethoxy)phenyl]tetrazole?
The IUPAC name of 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-[4-(difluoromethoxy)phenyl]tetrazole (CID 60558977) is 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-[4-(difluoromethoxy)phenyl]tetrazole.
What is the SMILES notation for 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-[4-(difluoromethoxy)phenyl]tetrazole?
The canonical SMILES for 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-[4-(difluoromethoxy)phenyl]tetrazole is FC(F)Oc1ccc(-n2nnnc2CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-[4-(difluoromethoxy)phenyl]tetrazole?
The InChIKey is PXDCMYRCQBEFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7OS/c21-19(22)30-16-10-8-15(9-11-16)28-17(24-26-27-28)12-31-20-23-18(13-6-7-13)29(25-20)14-4-2-1-3-5-14/h1-5,8-11,13,19H,6-7,12H2.
What are the key properties of 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-[4-(difluoromethoxy)phenyl]tetrazole?
5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-[4-(difluoromethoxy)phenyl]tetrazole has a molecular weight of 441.47 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-[4-(difluoromethoxy)phenyl]tetrazole is sourced from PubChem (CID 60558977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).