2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide

C20H29ClN4OS — CID 7197180

IUPAC2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
SMILESCCCC[C@@H](C)Cn1c(SCC(=O)NCCC)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H29ClN4OS/c1-4-6-7-15(3)13-25-19(16-8-10-17(21)11-9-16)23-24-20(25)27-14-18(26)22-12-5-2/h8-11,15H,4-7,12-14H2,1-3H3,(H,22,26)/t15-/m1/s1
InChIKeyHTFBFPULTSFYGP-OAHLLOKOSA-N
MW409.00 g/mol
LogP5.04
Rot. Bonds11

About 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide

2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide (PubChem CID 7197180) has the molecular formula C20H29ClN4OS and a molecular weight of 409.00 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
PubChem CID7197180
Molecular FormulaC20H29ClN4OS
Molecular Weight409.00 g/mol
Exact Mass408.18
IUPAC Name2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
SMILESCCCC[C@@H](C)Cn1c(SCC(=O)NCCC)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H29ClN4OS/c1-4-6-7-15(3)13-25-19(16-8-10-17(21)11-9-16)23-24-20(25)27-14-18(26)22-12-5-2/h8-11,15H,4-7,12-14H2,1-3H3,(H,22,26)/t15-/m1/s1
InChIKeyHTFBFPULTSFYGP-OAHLLOKOSA-N
XLogP5.04
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.00
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
CID 98419412
(2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7197212
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2411651
6-[[5-(4-chlorophenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 41096681
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2660015
N-(butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8887901
2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 4676175
N-(5-chloro-2-methylphenyl)-2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126099212
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 17455384
N-benzyl-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7191379
2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 1316821
N-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2453891

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide (CID 7197180) is 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide is CCCC[C@@H](C)Cn1c(SCC(=O)NCCC)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The InChIKey is HTFBFPULTSFYGP-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29ClN4OS/c1-4-6-7-15(3)13-25-19(16-8-10-17(21)11-9-16)23-24-20(25)27-14-18(26)22-12-5-2/h8-11,15H,4-7,12-14H2,1-3H3,(H,22,26)/t15-/m1/s1.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide has a molecular weight of 409.00 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 7197180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).