(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide

C15H17Cl2N5O2S — CID 9308695

IUPAC(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
SMILESC[C@H](Sc1nnc(CCC(N)=O)n1C)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C15H17Cl2N5O2S/c1-8(14(24)19-13-9(16)4-3-5-10(13)17)25-15-21-20-12(22(15)2)7-6-11(18)23/h3-5,8H,6-7H2,1-2H3,(H2,18,23)(H,19,24)/t8-/m0/s1
InChIKeyCMVGJEJJBQLOCF-QMMMGPOBSA-N
MW402.31 g/mol
LogP2.66
Rot. Bonds7

About (2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide

(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide (PubChem CID 9308695) has the molecular formula C15H17Cl2N5O2S and a molecular weight of 402.31 g/mol. Its IUPAC name is (2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
PubChem CID9308695
Molecular FormulaC15H17Cl2N5O2S
Molecular Weight402.31 g/mol
Exact Mass401.05
IUPAC Name(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
SMILESC[C@H](Sc1nnc(CCC(N)=O)n1C)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C15H17Cl2N5O2S/c1-8(14(24)19-13-9(16)4-3-5-10(13)17)25-15-21-20-12(22(15)2)7-6-11(18)23/h3-5,8H,6-7H2,1-2H3,(H2,18,23)(H,19,24)/t8-/m0/s1
InChIKeyCMVGJEJJBQLOCF-QMMMGPOBSA-N
XLogP2.66
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 9308715
(2R)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
CID 9308809
2-[[5-(3-amino-3-oxopropyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 18147013
(2R)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 9308721
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 9308719
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 9308735
ethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387705
(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 8547388
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 3167408
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 3167410
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide
CID 9383728
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 33162108

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide?
The IUPAC name of (2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide (CID 9308695) is (2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide is C[C@H](Sc1nnc(CCC(N)=O)n1C)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide?
The InChIKey is CMVGJEJJBQLOCF-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H17Cl2N5O2S/c1-8(14(24)19-13-9(16)4-3-5-10(13)17)25-15-21-20-12(22(15)2)7-6-11(18)23/h3-5,8H,6-7H2,1-2H3,(H2,18,23)(H,19,24)/t8-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide?
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide has a molecular weight of 402.31 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide is sourced from PubChem (CID 9308695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).