N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3,5-dimethoxybenzamide

C18H17BrN4O3S — CID 46377411

IUPACN-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccccc2Sc2nc(Br)nn2C)c1
InChIInChI=1S/C18H17BrN4O3S/c1-23-18(21-17(19)22-23)27-15-7-5-4-6-14(15)20-16(24)11-8-12(25-2)10-13(9-11)26-3/h4-10H,1-3H3,(H,20,24)
InChIKeyUFCBQSOVECOASF-UHFFFAOYSA-N
MW449.33 g/mol
LogP4.00
Rot. Bonds6

About N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3,5-dimethoxybenzamide

N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3,5-dimethoxybenzamide (PubChem CID 46377411) has the molecular formula C18H17BrN4O3S and a molecular weight of 449.33 g/mol. Its IUPAC name is N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3,5-dimethoxybenzamide
PubChem CID46377411
Molecular FormulaC18H17BrN4O3S
Molecular Weight449.33 g/mol
Exact Mass448.02
IUPAC NameN-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccccc2Sc2nc(Br)nn2C)c1
InChIInChI=1S/C18H17BrN4O3S/c1-23-18(21-17(19)22-23)27-15-7-5-4-6-14(15)20-16(24)11-8-12(25-2)10-13(9-11)26-3/h4-10H,1-3H3,(H,20,24)
InChIKeyUFCBQSOVECOASF-UHFFFAOYSA-N
XLogP4.00
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-methylbenzamide
CID 46377407
3-amino-5-methoxy-N-(2-methylsulfanylphenyl)benzamide
CID 78985049
N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]benzamide
CID 46334343
N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide
CID 46249663
N-(2-chlorophenyl)-3,5-dimethoxybenzamide
CID 835443
N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide
CID 46334305
3-(3-methoxyphenyl)-1-methyl-N-(2-methylsulfanylphenyl)pyrazole-5-carboxamide
CID 121088697
N-[2-(chloromethyl)phenyl]-3,5-dimethoxybenzamide
CID 114298485
N-[2-[(2S)-butan-2-yl]phenyl]-3,5-dimethoxybenzamide
CID 2670827
N-(2-bromophenyl)-4-methoxybenzamide
CID 5176555
N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide
CID 46334350
N-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide
CID 143409221

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3,5-dimethoxybenzamide (CID 46377411) is N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2ccccc2Sc2nc(Br)nn2C)c1.
What is the InChIKey of N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3,5-dimethoxybenzamide?
The InChIKey is UFCBQSOVECOASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3S/c1-23-18(21-17(19)22-23)27-15-7-5-4-6-14(15)20-16(24)11-8-12(25-2)10-13(9-11)26-3/h4-10H,1-3H3,(H,20,24).
What are the key properties of N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3,5-dimethoxybenzamide?
N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3,5-dimethoxybenzamide has a molecular weight of 449.33 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 46377411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).