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

C20H20Cl2N4O3S — CID 41117063

IUPAC(2S)-N-(2,5-dichlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1
InChIInChI=1S/C20H20Cl2N4O3S/c1-12(19(27)23-17-10-13(21)4-9-16(17)22)30-20-25-24-18(26(20)2)11-29-15-7-5-14(28-3)6-8-15/h4-10,12H,11H2,1-3H3,(H,23,27)/t12-/m0/s1
InChIKeyZCRZWVQZXPLABL-LBPRGKRZSA-N
MW467.38 g/mol
LogP4.83
Rot. Bonds8

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

(2S)-N-(2,5-dichlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 41117063) has the molecular formula C20H20Cl2N4O3S and a molecular weight of 467.38 g/mol. Its IUPAC name is (2S)-N-(2,5-dichlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,5-dichlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID41117063
Molecular FormulaC20H20Cl2N4O3S
Molecular Weight467.38 g/mol
Exact Mass466.06
IUPAC Name(2S)-N-(2,5-dichlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1
InChIInChI=1S/C20H20Cl2N4O3S/c1-12(19(27)23-17-10-13(21)4-9-16(17)22)30-20-25-24-18(26(20)2)11-29-15-7-5-14(28-3)6-8-15/h4-10,12H,11H2,1-3H3,(H,23,27)/t12-/m0/s1
InChIKeyZCRZWVQZXPLABL-LBPRGKRZSA-N
XLogP4.83
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.38
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 112785219
(2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 41190026
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7339322
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 41008986
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 112785188
(2R)-N-(2,5-dichlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2618637
(2R)-N-(5-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8890501
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 42977031
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 46822352
2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 3167116
4-chloro-3-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4563002
2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 21164606

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-dichlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2,5-dichlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 41117063) is (2S)-N-(2,5-dichlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2,5-dichlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2,5-dichlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1.
What is the InChIKey of (2S)-N-(2,5-dichlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is ZCRZWVQZXPLABL-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20Cl2N4O3S/c1-12(19(27)23-17-10-13(21)4-9-16(17)22)30-20-25-24-18(26(20)2)11-29-15-7-5-14(28-3)6-8-15/h4-10,12H,11H2,1-3H3,(H,23,27)/t12-/m0/s1.
What are the key properties of (2S)-N-(2,5-dichlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(2,5-dichlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 467.38 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-dichlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 41117063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).