(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide

C22H27N5OS — CID 7863407

IUPAC(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(C)cc2)n1N
InChIInChI=1S/C22H27N5OS/c1-5-15(3)18-8-6-7-9-19(18)24-21(28)16(4)29-22-26-25-20(27(22)23)17-12-10-14(2)11-13-17/h6-13,15-16H,5,23H2,1-4H3,(H,24,28)/t15-,16+/m0/s1
InChIKeyDWNMDPQEFFKHMT-JKSUJKDBSA-N
MW409.56 g/mol
LogP4.60
Rot. Bonds7

About (2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide

(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide (PubChem CID 7863407) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
PubChem CID7863407
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(C)cc2)n1N
InChIInChI=1S/C22H27N5OS/c1-5-15(3)18-8-6-7-9-19(18)24-21(28)16(4)29-22-26-25-20(27(22)23)17-12-10-14(2)11-13-17/h6-13,15-16H,5,23H2,1-4H3,(H,24,28)/t15-,16+/m0/s1
InChIKeyDWNMDPQEFFKHMT-JKSUJKDBSA-N
XLogP4.60
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 7989566
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9407787
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895179
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(2R)-butan-2-yl]phenyl]propanamide
CID 7977762
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 46621001
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7801161
N-(2-butan-2-ylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17403213
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 9002720
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 42902503
(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 7863346
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 18278487
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 3999073

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide (CID 7863407) is (2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide is CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(C)cc2)n1N.
What is the InChIKey of (2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide?
The InChIKey is DWNMDPQEFFKHMT-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-5-15(3)18-8-6-7-9-19(18)24-21(28)16(4)29-22-26-25-20(27(22)23)17-12-10-14(2)11-13-17/h6-13,15-16H,5,23H2,1-4H3,(H,24,28)/t15-,16+/m0/s1.
What are the key properties of (2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide?
(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide has a molecular weight of 409.56 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide is sourced from PubChem (CID 7863407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).