(2S)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

C19H19ClN4OS — CID 40810601

IUPAC(2S)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCCCn1c(S[C@H](C(N)=O)c2ccccc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN4OS/c1-2-12-24-18(14-8-10-15(20)11-9-14)22-23-19(24)26-16(17(21)25)13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H2,21,25)/t16-/m0/s1
InChIKeyKRMSILLHWKJUBS-INIZCTEOSA-N
MW386.91 g/mol
LogP4.33
Rot. Bonds7

About (2S)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

(2S)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 40810601) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is (2S)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID40810601
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC Name(2S)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCCCn1c(S[C@H](C(N)=O)c2ccccc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN4OS/c1-2-12-24-18(14-8-10-15(20)11-9-14)22-23-19(24)26-16(17(21)25)13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H2,21,25)/t16-/m0/s1
InChIKeyKRMSILLHWKJUBS-INIZCTEOSA-N
XLogP4.33
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18134997
(2R)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7276977
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18134923
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46690728
N-benzyl-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7191379
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
CID 4988401
(2R)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 2490374
(2S)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 2490370
(2S)-2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2611243
ethyl 2-[[5-(4-chlorophenyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 818299
N-(2,5-dimethylphenyl)-2-phenyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46675003
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 41438042

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of (2S)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 40810601) is (2S)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is CCCn1c(S[C@H](C(N)=O)c2ccccc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is KRMSILLHWKJUBS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c1-2-12-24-18(14-8-10-15(20)11-9-14)22-23-19(24)26-16(17(21)25)13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H2,21,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
(2S)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 386.91 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 40810601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).