(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide

C21H25N5O2S — CID 9002720

IUPAC(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide
SMILESCCOc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3cc(C)ccc3C)n2N)cc1
InChIInChI=1S/C21H25N5O2S/c1-5-28-17-10-8-16(9-11-17)19-24-25-21(26(19)22)29-15(4)20(27)23-18-12-13(2)6-7-14(18)3/h6-12,15H,5,22H2,1-4H3,(H,23,27)/t15-/m1/s1
InChIKeyHAHFLYWIVUGROS-OAHLLOKOSA-N
MW411.53 g/mol
LogP3.79
Rot. Bonds7

About (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide

(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide (PubChem CID 9002720) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide
PubChem CID9002720
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide
SMILESCCOc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3cc(C)ccc3C)n2N)cc1
InChIInChI=1S/C21H25N5O2S/c1-5-28-17-10-8-16(9-11-17)19-24-25-21(26(19)22)29-15(4)20(27)23-18-12-13(2)6-7-14(18)3/h6-12,15H,5,22H2,1-4H3,(H,23,27)/t15-/m1/s1
InChIKeyHAHFLYWIVUGROS-OAHLLOKOSA-N
XLogP3.79
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7801161
(2S)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7561883
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7561887
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 46621001
(2R)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8890451
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 46621429
(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 7863407
(2S)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8934833
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
CID 9002816
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 16960159
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 3999073
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 46530001

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide (CID 9002720) is (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide is CCOc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3cc(C)ccc3C)n2N)cc1.
What is the InChIKey of (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide?
The InChIKey is HAHFLYWIVUGROS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-5-28-17-10-8-16(9-11-17)19-24-25-21(26(19)22)29-15(4)20(27)23-18-12-13(2)6-7-14(18)3/h6-12,15H,5,22H2,1-4H3,(H,23,27)/t15-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide?
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 411.53 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 9002720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).