N-(5-bromo-2-pyridinyl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H22BrN5O2S — CID 17306303

IUPACN-(5-bromo-2-pyridinyl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(OC(C)c2nnc(SCC(=O)Nc3ccc(Br)cn3)n2C)c1C
InChIInChI=1S/C20H22BrN5O2S/c1-12-6-5-7-16(13(12)2)28-14(3)19-24-25-20(26(19)4)29-11-18(27)23-17-9-8-15(21)10-22-17/h5-10,14H,11H2,1-4H3,(H,22,23,27)
InChIKeyMSWGTQHOKQUGSR-UHFFFAOYSA-N
MW476.40 g/mol
LogP4.46
Rot. Bonds7

About N-(5-bromo-2-pyridinyl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-bromo-2-pyridinyl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17306303) has the molecular formula C20H22BrN5O2S and a molecular weight of 476.40 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17306303
Molecular FormulaC20H22BrN5O2S
Molecular Weight476.40 g/mol
Exact Mass475.07
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(OC(C)c2nnc(SCC(=O)Nc3ccc(Br)cn3)n2C)c1C
InChIInChI=1S/C20H22BrN5O2S/c1-12-6-5-7-16(13(12)2)28-14(3)19-24-25-20(26(19)4)29-11-18(27)23-17-9-8-15(21)10-22-17/h5-10,14H,11H2,1-4H3,(H,22,23,27)
InChIKeyMSWGTQHOKQUGSR-UHFFFAOYSA-N
XLogP4.46
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
CID 19637927
methyl 2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19637580
2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19637555
N-(5-chloro-2-pyridinyl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19637817
diethyl 5-[[2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19637506
2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19637502
N-(3-chloro-2-methylphenyl)-2-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635811
N-(3-bromophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868931
N-(5-bromo-2-pyridinyl)-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19637021
N-(5-bromo-2-pyridinyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730184
N-(2,3-dimethylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640120
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19637520

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17306303) is N-(5-bromo-2-pyridinyl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(OC(C)c2nnc(SCC(=O)Nc3ccc(Br)cn3)n2C)c1C.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MSWGTQHOKQUGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O2S/c1-12-6-5-7-16(13(12)2)28-14(3)19-24-25-20(26(19)4)29-11-18(27)23-17-9-8-15(21)10-22-17/h5-10,14H,11H2,1-4H3,(H,22,23,27).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-bromo-2-pyridinyl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 476.40 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17306303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).