3-[3-[(3-bromophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine

C19H19BrN4OS — CID 71521711

IUPAC3-[3-[(3-bromophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
SMILESBrc1cccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1
InChIInChI=1S/C19H19BrN4OS/c20-14-5-3-7-16(11-14)25-13-18-22-23-19(26-17-8-1-2-9-17)24(18)15-6-4-10-21-12-15/h3-7,10-12,17H,1-2,8-9,13H2
InChIKeyZJOOVKMQLNNNOZ-UHFFFAOYSA-N
MW431.36 g/mol
LogP5.04
Rot. Bonds6

About 3-[3-[(3-bromophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine

3-[3-[(3-bromophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine (PubChem CID 71521711) has the molecular formula C19H19BrN4OS and a molecular weight of 431.36 g/mol. Its IUPAC name is 3-[3-[(3-bromophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[3-[(3-bromophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
PubChem CID71521711
Molecular FormulaC19H19BrN4OS
Molecular Weight431.36 g/mol
Exact Mass430.05
IUPAC Name3-[3-[(3-bromophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
SMILESBrc1cccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1
InChIInChI=1S/C19H19BrN4OS/c20-14-5-3-7-16(11-14)25-13-18-22-23-19(26-17-8-1-2-9-17)24(18)15-6-4-10-21-12-15/h3-7,10-12,17H,1-2,8-9,13H2
InChIKeyZJOOVKMQLNNNOZ-UHFFFAOYSA-N
XLogP5.04
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-[(3-bromophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine with MolForge

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Launch Full Analysis

Related Compounds

3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
CID 71520308
3-cyclohexylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
CID 71520821
tert-butyl N-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate
CID 139298433
N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]cyclohexanamine
CID 139298265
2-[[5-[(3-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 1313677
3-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 35149837
N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163880
3-[2-cyclopentylsulfanyl-5-[[3-fluoro-4-[3-(oxan-2-yloxy)prop-1-ynyl]phenoxy]methyl]imidazol-1-yl]pyridine
CID 170243123
1-chloro-6-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]hex-5-yn-2-one
CID 158335460
3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 4-acetylpiperazine-1-carboxylate
CID 139298447
3-ethylsulfanyl-5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 865821
2-[4-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]triazol-1-yl]ethanol
CID 146179465

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-bromophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine?
The IUPAC name of 3-[3-[(3-bromophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine (CID 71521711) is 3-[3-[(3-bromophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine.
What is the SMILES notation for 3-[3-[(3-bromophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine?
The canonical SMILES for 3-[3-[(3-bromophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine is Brc1cccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1.
What is the InChIKey of 3-[3-[(3-bromophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine?
The InChIKey is ZJOOVKMQLNNNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4OS/c20-14-5-3-7-16(11-14)25-13-18-22-23-19(26-17-8-1-2-9-17)24(18)15-6-4-10-21-12-15/h3-7,10-12,17H,1-2,8-9,13H2.
What are the key properties of 3-[3-[(3-bromophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine?
3-[3-[(3-bromophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine has a molecular weight of 431.36 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-bromophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine is sourced from PubChem (CID 71521711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).