(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide

C18H17Cl2N5O2S — CID 33162108

IUPAC(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
SMILESC[C@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C18H17Cl2N5O2S/c1-11(17(26)22-15-8-7-12(19)9-21-15)28-18-24-23-16(25(18)2)10-27-14-6-4-3-5-13(14)20/h3-9,11H,10H2,1-2H3,(H,21,22,26)/t11-/m0/s1
InChIKeyYHXXRSHKEFPOAR-NSHDSACASA-N
MW438.34 g/mol
LogP4.22
Rot. Bonds7

About (2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide

(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide (PubChem CID 33162108) has the molecular formula C18H17Cl2N5O2S and a molecular weight of 438.34 g/mol. Its IUPAC name is (2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
PubChem CID33162108
Molecular FormulaC18H17Cl2N5O2S
Molecular Weight438.34 g/mol
Exact Mass437.05
IUPAC Name(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
SMILESC[C@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C18H17Cl2N5O2S/c1-11(17(26)22-15-8-7-12(19)9-21-15)28-18-24-23-16(25(18)2)10-27-14-6-4-3-5-13(14)20/h3-9,11H,10H2,1-2H3,(H,21,22,26)/t11-/m0/s1
InChIKeyYHXXRSHKEFPOAR-NSHDSACASA-N
XLogP4.22
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

N-(5-chloro-2-pyridinyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78285132
(2R)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 41216528
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 2603225
(2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 7269820
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 112785219
2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 23913575
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 51108351
(2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40797211
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 16511545
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41188280
(2S)-N-(5-chloro-2-pyridinyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 2630257
(2R)-N-(2-acetylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41253186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide?
The IUPAC name of (2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide (CID 33162108) is (2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide?
The canonical SMILES for (2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide is C[C@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of (2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide?
The InChIKey is YHXXRSHKEFPOAR-NSHDSACASA-N. The full InChI is InChI=1S/C18H17Cl2N5O2S/c1-11(17(26)22-15-8-7-12(19)9-21-15)28-18-24-23-16(25(18)2)10-27-14-6-4-3-5-13(14)20/h3-9,11H,10H2,1-2H3,(H,21,22,26)/t11-/m0/s1.
What are the key properties of (2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide?
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide has a molecular weight of 438.34 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide is sourced from PubChem (CID 33162108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).