(2S)-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C19H25ClN4O2S — CID 8942597

IUPAC(2S)-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)NC(C)(C)C
InChIInChI=1S/C19H25ClN4O2S/c1-12(17(25)21-19(2,3)4)27-18-23-22-16(24(18)13-9-10-13)11-26-15-8-6-5-7-14(15)20/h5-8,12-13H,9-11H2,1-4H3,(H,21,25)/t12-/m0/s1
InChIKeyCRNADPPJKQHRPZ-LBPRGKRZSA-N
MW408.96 g/mol
LogP4.24
Rot. Bonds7

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

(2S)-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 8942597) has the molecular formula C19H25ClN4O2S and a molecular weight of 408.96 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID8942597
Molecular FormulaC19H25ClN4O2S
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC Name(2S)-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)NC(C)(C)C
InChIInChI=1S/C19H25ClN4O2S/c1-12(17(25)21-19(2,3)4)27-18-23-22-16(24(18)13-9-10-13)11-26-15-8-6-5-7-14(15)20/h5-8,12-13H,9-11H2,1-4H3,(H,21,25)/t12-/m0/s1
InChIKeyCRNADPPJKQHRPZ-LBPRGKRZSA-N
XLogP4.24
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7360273
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4790297
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 4263029
(2R)-N-(2-acetylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41253186
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 55420325
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 16511545
(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 27385871
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 41096484
(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 41132445
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 41132443
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide
CID 8942639
(2S)-N-carbamoyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 40919607

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 8942597) is (2S)-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)NC(C)(C)C.
What is the InChIKey of (2S)-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is CRNADPPJKQHRPZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H25ClN4O2S/c1-12(17(25)21-19(2,3)4)27-18-23-22-16(24(18)13-9-10-13)11-26-15-8-6-5-7-14(15)20/h5-8,12-13H,9-11H2,1-4H3,(H,21,25)/t12-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 408.96 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 8942597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).