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

C23H25N5O2S — CID 78826898

IUPACN-[2-[4-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]ethyl]acetamide
SMILESC=CCn1c(SC(C)C(=O)c2ccc(CCNC(C)=O)cc2)nnc1-c1ccncc1
InChIInChI=1S/C23H25N5O2S/c1-4-15-28-22(20-10-12-24-13-11-20)26-27-23(28)31-16(2)21(30)19-7-5-18(6-8-19)9-14-25-17(3)29/h4-8,10-13,16H,1,9,14-15H2,2-3H3,(H,25,29)
InChIKeyIKAUDFQAUPSFLP-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.57
Rot. Bonds10

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

N-[2-[4-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]ethyl]acetamide (PubChem CID 78826898) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[2-[4-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]ethyl]acetamide
PubChem CID78826898
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC NameN-[2-[4-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]ethyl]acetamide
SMILESC=CCn1c(SC(C)C(=O)c2ccc(CCNC(C)=O)cc2)nnc1-c1ccncc1
InChIInChI=1S/C23H25N5O2S/c1-4-15-28-22(20-10-12-24-13-11-20)26-27-23(28)31-16(2)21(30)19-7-5-18(6-8-19)9-14-25-17(3)29/h4-8,10-13,16H,1,9,14-15H2,2-3H3,(H,25,29)
InChIKeyIKAUDFQAUPSFLP-UHFFFAOYSA-N
XLogP3.57
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide
CID 46638716
1-(4-ethylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 112774898
(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
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7813854
N-[4-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]acetamide
CID 42889984
(2R)-N-(2,6-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1375507
(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
(2S)-N-cyclohexyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40744742
(2R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 26368521
(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 8739893

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]ethyl]acetamide?
The IUPAC name of 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) is N-[2-[4-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]ethyl]acetamide is C=CCn1c(SC(C)C(=O)c2ccc(CCNC(C)=O)cc2)nnc1-c1ccncc1.
What is the InChIKey of N-[2-[4-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]ethyl]acetamide?
The InChIKey is IKAUDFQAUPSFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-4-15-28-22(20-10-12-24-13-11-20)26-27-23(28)31-16(2)21(30)19-7-5-18(6-8-19)9-14-25-17(3)29/h4-8,10-13,16H,1,9,14-15H2,2-3H3,(H,25,29).
What are the key properties of N-[2-[4-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]ethyl]acetamide?
N-[2-[4-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]ethyl]acetamide has a molecular weight of 435.55 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 78826898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).