N-(4-bromo-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H17BrN6O2S — CID 3352712

IUPACN-(4-bromo-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CSc1nnc(-c2cnccn2)n1Cc1ccco1
InChIInChI=1S/C20H17BrN6O2S/c1-13-9-14(21)4-5-16(13)24-18(28)12-30-20-26-25-19(17-10-22-6-7-23-17)27(20)11-15-3-2-8-29-15/h2-10H,11-12H2,1H3,(H,24,28)
InChIKeyMENACYMXGYXPOE-UHFFFAOYSA-N
MW485.37 g/mol
LogP4.18
Rot. Bonds7

About N-(4-bromo-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3352712) has the molecular formula C20H17BrN6O2S and a molecular weight of 485.37 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3352712
Molecular FormulaC20H17BrN6O2S
Molecular Weight485.37 g/mol
Exact Mass484.03
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CSc1nnc(-c2cnccn2)n1Cc1ccco1
InChIInChI=1S/C20H17BrN6O2S/c1-13-9-14(21)4-5-16(13)24-18(28)12-30-20-26-25-19(17-10-22-6-7-23-17)27(20)11-15-3-2-8-29-15/h2-10H,11-12H2,1H3,(H,24,28)
InChIKeyMENACYMXGYXPOE-UHFFFAOYSA-N
XLogP4.18
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1285023
N-(4-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 662687
N-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213689
2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 663000
N-(3-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1034371
2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone
CID 166225851
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 2044805
N-(2,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047530
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 662733
N-(4-acetamidophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071133
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7443102
N-(2-bromophenyl)-2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2043457

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3352712) is N-(4-bromo-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2cnccn2)n1Cc1ccco1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MENACYMXGYXPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN6O2S/c1-13-9-14(21)4-5-16(13)24-18(28)12-30-20-26-25-19(17-10-22-6-7-23-17)27(20)11-15-3-2-8-29-15/h2-10H,11-12H2,1H3,(H,24,28).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 485.37 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3352712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).