(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide

C24H24ClN5OS — CID 1207101

IUPAC(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
SMILESCc1ccc(NCc2nnc(S[C@@H](C)C(=O)Nc3cccc4ccccc34)n2C)cc1Cl
InChIInChI=1S/C24H24ClN5OS/c1-15-11-12-18(13-20(15)25)26-14-22-28-29-24(30(22)3)32-16(2)23(31)27-21-10-6-8-17-7-4-5-9-19(17)21/h4-13,16,26H,14H2,1-3H3,(H,27,31)/t16-/m0/s1
InChIKeyWCQVWRDNIZXYOH-INIZCTEOSA-N
MW466.01 g/mol
LogP5.66
Rot. Bonds7

About (2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide

(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (PubChem CID 1207101) has the molecular formula C24H24ClN5OS and a molecular weight of 466.01 g/mol. Its IUPAC name is (2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
PubChem CID1207101
Molecular FormulaC24H24ClN5OS
Molecular Weight466.01 g/mol
Exact Mass465.14
IUPAC Name(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
SMILESCc1ccc(NCc2nnc(S[C@@H](C)C(=O)Nc3cccc4ccccc34)n2C)cc1Cl
InChIInChI=1S/C24H24ClN5OS/c1-15-11-12-18(13-20(15)25)26-14-22-28-29-24(30(22)3)32-16(2)23(31)27-21-10-6-8-17-7-4-5-9-19(17)21/h4-13,16,26H,14H2,1-3H3,(H,27,31)/t16-/m0/s1
InChIKeyWCQVWRDNIZXYOH-INIZCTEOSA-N
XLogP5.66
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.01
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 40649999
(2S)-2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 1206585
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 18227518
2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 3138558
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 3167410
(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 40614550
2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 3167631
(2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 40614354
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 3167408
2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 3167116
2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1170350
2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 3138235

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The IUPAC name of (2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (CID 1207101) is (2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.
What is the SMILES notation for (2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The canonical SMILES for (2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is Cc1ccc(NCc2nnc(S[C@@H](C)C(=O)Nc3cccc4ccccc34)n2C)cc1Cl.
What is the InChIKey of (2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The InChIKey is WCQVWRDNIZXYOH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24ClN5OS/c1-15-11-12-18(13-20(15)25)26-14-22-28-29-24(30(22)3)32-16(2)23(31)27-21-10-6-8-17-7-4-5-9-19(17)21/h4-13,16,26H,14H2,1-3H3,(H,27,31)/t16-/m0/s1.
What are the key properties of (2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide has a molecular weight of 466.01 g/mol, XLogP of 5.66, 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-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 1207101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).