(2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

C20H22ClN5OS — CID 1151848

IUPAC(2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCCn1c(CNc2ccccc2Cl)nnc1S[C@H](C)C(=O)Nc1ccccc1
InChIInChI=1S/C20H22ClN5OS/c1-3-26-18(13-22-17-12-8-7-11-16(17)21)24-25-20(26)28-14(2)19(27)23-15-9-5-4-6-10-15/h4-12,14,22H,3,13H2,1-2H3,(H,23,27)/t14-/m1/s1
InChIKeyRGDIGRUFHAKBLA-CQSZACIVSA-N
MW415.95 g/mol
LogP4.68
Rot. Bonds8

About (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

(2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 1151848) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
PubChem CID1151848
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC Name(2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCCn1c(CNc2ccccc2Cl)nnc1S[C@H](C)C(=O)Nc1ccccc1
InChIInChI=1S/C20H22ClN5OS/c1-3-26-18(13-22-17-12-8-7-11-16(17)21)24-25-20(26)28-14(2)19(27)23-15-9-5-4-6-10-15/h4-12,14,22H,3,13H2,1-2H3,(H,23,27)/t14-/m1/s1
InChIKeyRGDIGRUFHAKBLA-CQSZACIVSA-N
XLogP4.68
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide with MolForge

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Related Compounds

(2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide
CID 40649987
2-[[4-ethyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 3167447
2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 3138558
N-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3138555
(2R)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 40649999
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16506690
2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3167430
2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3140232
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)propanamide
CID 20999977
2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 71006004
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7681690
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7681734

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (CID 1151848) is (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is CCn1c(CNc2ccccc2Cl)nnc1S[C@H](C)C(=O)Nc1ccccc1.
What is the InChIKey of (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is RGDIGRUFHAKBLA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c1-3-26-18(13-22-17-12-8-7-11-16(17)21)24-25-20(26)28-14(2)19(27)23-15-9-5-4-6-10-15/h4-12,14,22H,3,13H2,1-2H3,(H,23,27)/t14-/m1/s1.
What are the key properties of (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
(2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 415.95 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 1151848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).