N-[2-(3-bromo-5-chloro-2-pyridinyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine

C21H19BrClN5O3S — CID 134552756

IUPACN-[2-(3-bromo-5-chloro-2-pyridinyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine
SMILESCOc1cccc(OC)c1-n1c(NSCCc2ncc(Cl)cc2Br)nnc1-c1ccco1
InChIInChI=1S/C21H19BrClN5O3S/c1-29-16-5-3-6-17(30-2)19(16)28-20(18-7-4-9-31-18)25-26-21(28)27-32-10-8-15-14(22)11-13(23)12-24-15/h3-7,9,11-12H,8,10H2,1-2H3,(H,26,27)
InChIKeyMZZURIIKODZJPY-UHFFFAOYSA-N
MW536.84 g/mol
LogP5.66
Rot. Bonds9

About N-[2-(3-bromo-5-chloro-2-pyridinyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine

N-[2-(3-bromo-5-chloro-2-pyridinyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine (PubChem CID 134552756) has the molecular formula C21H19BrClN5O3S and a molecular weight of 536.84 g/mol. Its IUPAC name is N-[2-(3-bromo-5-chloro-2-pyridinyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[2-(3-bromo-5-chloro-2-pyridinyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine
PubChem CID134552756
Molecular FormulaC21H19BrClN5O3S
Molecular Weight536.84 g/mol
Exact Mass535.01
IUPAC NameN-[2-(3-bromo-5-chloro-2-pyridinyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine
SMILESCOc1cccc(OC)c1-n1c(NSCCc2ncc(Cl)cc2Br)nnc1-c1ccco1
InChIInChI=1S/C21H19BrClN5O3S/c1-29-16-5-3-6-17(30-2)19(16)28-20(18-7-4-9-31-18)25-26-21(28)27-32-10-8-15-14(22)11-13(23)12-24-15/h3-7,9,11-12H,8,10H2,1-2H3,(H,26,27)
InChIKeyMZZURIIKODZJPY-UHFFFAOYSA-N
XLogP5.66
TPSA87.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.84
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]azetidin-2-one
CID 134552265
N-[2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine
CID 134553077
1-[4-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 134552951
3-bromo-5-chloro-2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine;3-bromo-5-chloro-2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine
CID 157290107
ethyl (2S)-3-(3-bromo-5-chloro-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-trimethylsilylethyl)sulfamoyl]propanoate
CID 142359162
5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(2-pyrrolidin-1-ylethyl)pyridine
CID 158634474
4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine
CID 134552282
5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(1,2,3,6-tetrahydropyridin-4-yl)pyridine
CID 147111612
N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine
CID 142359501
(3S)-7-chloro-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-3-sulfonamide
CID 134543728
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide
CID 134543298
N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-amine
CID 142353965

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-5-chloro-2-pyridinyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine?
The IUPAC name of N-[2-(3-bromo-5-chloro-2-pyridinyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine (CID 134552756) is N-[2-(3-bromo-5-chloro-2-pyridinyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[2-(3-bromo-5-chloro-2-pyridinyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine?
The canonical SMILES for N-[2-(3-bromo-5-chloro-2-pyridinyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSCCc2ncc(Cl)cc2Br)nnc1-c1ccco1.
What is the InChIKey of N-[2-(3-bromo-5-chloro-2-pyridinyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine?
The InChIKey is MZZURIIKODZJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN5O3S/c1-29-16-5-3-6-17(30-2)19(16)28-20(18-7-4-9-31-18)25-26-21(28)27-32-10-8-15-14(22)11-13(23)12-24-15/h3-7,9,11-12H,8,10H2,1-2H3,(H,26,27).
What are the key properties of N-[2-(3-bromo-5-chloro-2-pyridinyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine?
N-[2-(3-bromo-5-chloro-2-pyridinyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine has a molecular weight of 536.84 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-5-chloro-2-pyridinyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 134552756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).