N-[2-[4-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide

C24H25ClN4O2S — CID 46638716

IUPACN-[2-[4-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide
SMILESC=CCn1c(SC(C)C(=O)c2ccc(CCNC(C)=O)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN4O2S/c1-4-15-29-23(20-9-11-21(25)12-10-20)27-28-24(29)32-16(2)22(31)19-7-5-18(6-8-19)13-14-26-17(3)30/h4-12,16H,1,13-15H2,2-3H3,(H,26,30)
InChIKeyBTLGMMSEYCUJFF-UHFFFAOYSA-N
MW469.01 g/mol
LogP4.83
Rot. Bonds10

About N-[2-[4-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide

N-[2-[4-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide (PubChem CID 46638716) has the molecular formula C24H25ClN4O2S and a molecular weight of 469.01 g/mol. Its IUPAC name is N-[2-[4-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide
PubChem CID46638716
Molecular FormulaC24H25ClN4O2S
Molecular Weight469.01 g/mol
Exact Mass468.14
IUPAC NameN-[2-[4-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide
SMILESC=CCn1c(SC(C)C(=O)c2ccc(CCNC(C)=O)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN4O2S/c1-4-15-29-23(20-9-11-21(25)12-10-20)27-28-24(29)32-16(2)22(31)19-7-5-18(6-8-19)13-14-26-17(3)30/h4-12,16H,1,13-15H2,2-3H3,(H,26,30)
InChIKeyBTLGMMSEYCUJFF-UHFFFAOYSA-N
XLogP4.83
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]ethyl]acetamide
CID 78826898
1-(4-ethylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 112774898
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7813854
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7168940
(2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7168968
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 17409420
(2S)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7515579
(2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7168853
(2S)-1-(4-tert-butylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7210317
(2S)-1-(4-methoxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7168932
(2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide
CID 8887943
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 6500933

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[4-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide (CID 46638716) is N-[2-[4-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide is C=CCn1c(SC(C)C(=O)c2ccc(CCNC(C)=O)cc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[4-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide?
The InChIKey is BTLGMMSEYCUJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2S/c1-4-15-29-23(20-9-11-21(25)12-10-20)27-28-24(29)32-16(2)22(31)19-7-5-18(6-8-19)13-14-26-17(3)30/h4-12,16H,1,13-15H2,2-3H3,(H,26,30).
What are the key properties of N-[2-[4-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide?
N-[2-[4-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide has a molecular weight of 469.01 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 46638716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).