2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide

C18H18BrN5O2S — CID 18777727

IUPAC2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)C(C)Sc1nnc(-c2ccccc2Br)n1N
InChIInChI=1S/C18H18BrN5O2S/c1-11(17(25)21-14-9-5-6-10-15(14)26-2)27-18-23-22-16(24(18)20)12-7-3-4-8-13(12)19/h3-11H,20H2,1-2H3,(H,21,25)
InChIKeyARFSNNHBIXLWLF-UHFFFAOYSA-N
MW448.35 g/mol
LogP3.55
Rot. Bonds6

About 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide

2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide (PubChem CID 18777727) has the molecular formula C18H18BrN5O2S and a molecular weight of 448.35 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
PubChem CID18777727
Molecular FormulaC18H18BrN5O2S
Molecular Weight448.35 g/mol
Exact Mass447.04
IUPAC Name2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)C(C)Sc1nnc(-c2ccccc2Br)n1N
InChIInChI=1S/C18H18BrN5O2S/c1-11(17(25)21-14-9-5-6-10-15(14)26-2)27-18-23-22-16(24(18)20)12-7-3-4-8-13(12)19/h3-11H,20H2,1-2H3,(H,21,25)
InChIKeyARFSNNHBIXLWLF-UHFFFAOYSA-N
XLogP3.55
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 78589501
(2R)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 41260184
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7801161
(2R)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7691861
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 46621001
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7625528
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 51234667
(2S)-N-(2-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2625656
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 112782360
(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 8722716
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 42902503
(2R)-N-(2-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7675647

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
The IUPAC name of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide (CID 18777727) is 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)C(C)Sc1nnc(-c2ccccc2Br)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
The InChIKey is ARFSNNHBIXLWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O2S/c1-11(17(25)21-14-9-5-6-10-15(14)26-2)27-18-23-22-16(24(18)20)12-7-3-4-8-13(12)19/h3-11H,20H2,1-2H3,(H,21,25).
What are the key properties of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 448.35 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 18777727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).