3-[(3-bromophenyl)methylsulfanyl]-5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole

C17H20BrN3OS — CID 19726693

IUPAC3-[(3-bromophenyl)methylsulfanyl]-5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole
SMILESBrc1cccc(CSc2nnc(C3CC3)n2CC2CCCO2)c1
InChIInChI=1S/C17H20BrN3OS/c18-14-4-1-3-12(9-14)11-23-17-20-19-16(13-6-7-13)21(17)10-15-5-2-8-22-15/h1,3-4,9,13,15H,2,5-8,10-11H2
InChIKeyKXWNCTSWJMSIOF-UHFFFAOYSA-N
MW394.34 g/mol
LogP4.39
Rot. Bonds6

About 3-[(3-bromophenyl)methylsulfanyl]-5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole

3-[(3-bromophenyl)methylsulfanyl]-5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole (PubChem CID 19726693) has the molecular formula C17H20BrN3OS and a molecular weight of 394.34 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole
PubChem CID19726693
Molecular FormulaC17H20BrN3OS
Molecular Weight394.34 g/mol
Exact Mass393.05
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole
SMILESBrc1cccc(CSc2nnc(C3CC3)n2CC2CCCO2)c1
InChIInChI=1S/C17H20BrN3OS/c18-14-4-1-3-12(9-14)11-23-17-20-19-16(13-6-7-13)21(17)10-15-5-2-8-22-15/h1,3-4,9,13,15H,2,5-8,10-11H2
InChIKeyKXWNCTSWJMSIOF-UHFFFAOYSA-N
XLogP4.39
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19726684
2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 1457468
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine
CID 45173705
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbut-2-enyl)piperidine
CID 74496661
N-(3-chlorophenyl)-2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3215001
3-(furan-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19724027
3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848069
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole
CID 22110666
2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 1457474
3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19724032
3-[(3-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 17378054
4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
CID 98170114

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole (CID 19726693) is 3-[(3-bromophenyl)methylsulfanyl]-5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole is Brc1cccc(CSc2nnc(C3CC3)n2CC2CCCO2)c1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is KXWNCTSWJMSIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3OS/c18-14-4-1-3-12(9-14)11-23-17-20-19-16(13-6-7-13)21(17)10-15-5-2-8-22-15/h1,3-4,9,13,15H,2,5-8,10-11H2.
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole?
3-[(3-bromophenyl)methylsulfanyl]-5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 394.34 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfanyl]-5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 19726693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).