(2R)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H21Cl2N5O2S — CID 41071824

IUPAC(2R)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOCCn1c(S[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nnc1-c1cccc(C)c1
InChIInChI=1S/C20H21Cl2N5O2S/c1-12-5-4-6-14(9-12)18-25-26-20(27(18)7-8-29-3)30-13(2)19(28)24-17-16(22)10-15(21)11-23-17/h4-6,9-11,13H,7-8H2,1-3H3,(H,23,24,28)/t13-/m1/s1
InChIKeyFFKRSSSBWNEAND-CYBMUJFWSA-N
MW466.39 g/mol
LogP4.72
Rot. Bonds8

About (2R)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 41071824) has the molecular formula C20H21Cl2N5O2S and a molecular weight of 466.39 g/mol. Its IUPAC name is (2R)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID41071824
Molecular FormulaC20H21Cl2N5O2S
Molecular Weight466.39 g/mol
Exact Mass465.08
IUPAC Name(2R)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOCCn1c(S[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nnc1-c1cccc(C)c1
InChIInChI=1S/C20H21Cl2N5O2S/c1-12-5-4-6-14(9-12)18-25-26-20(27(18)7-8-29-3)30-13(2)19(28)24-17-16(22)10-15(21)11-23-17/h4-6,9-11,13H,7-8H2,1-3H3,(H,23,24,28)/t13-/m1/s1
InChIKeyFFKRSSSBWNEAND-CYBMUJFWSA-N
XLogP4.72
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dichloro-2-pyridinyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782020
(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2468518
N-cyclopentyl-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42969468
N-(4-cyanophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18284768
1-(2,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 42969467
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782024
(2R)-N-(3-chlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1164217
methyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
CID 8882186
N-(3,5-dichloro-2-pyridinyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16538115
N-(2-chloro-4,6-dimethylphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78841105
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 16564999
N-tert-butyl-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46622424

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 41071824) is (2R)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COCCn1c(S[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nnc1-c1cccc(C)c1.
What is the InChIKey of (2R)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is FFKRSSSBWNEAND-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21Cl2N5O2S/c1-12-5-4-6-14(9-12)18-25-26-20(27(18)7-8-29-3)30-13(2)19(28)24-17-16(22)10-15(21)11-23-17/h4-6,9-11,13H,7-8H2,1-3H3,(H,23,24,28)/t13-/m1/s1.
What are the key properties of (2R)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 466.39 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 41071824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).