N-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide

C19H22N4O2S — CID 29385398

IUPACN-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide
SMILESC=CCn1c(SCC(=O)c2ccc(NC(=O)CC)cc2)nnc1C1CC1
InChIInChI=1S/C19H22N4O2S/c1-3-11-23-18(14-5-6-14)21-22-19(23)26-12-16(24)13-7-9-15(10-8-13)20-17(25)4-2/h3,7-10,14H,1,4-6,11-12H2,2H3,(H,20,25)
InChIKeyPESJGMIECMGPOF-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.66
Rot. Bonds9

About N-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide

N-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide (PubChem CID 29385398) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is N-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide
PubChem CID29385398
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC NameN-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide
SMILESC=CCn1c(SCC(=O)c2ccc(NC(=O)CC)cc2)nnc1C1CC1
InChIInChI=1S/C19H22N4O2S/c1-3-11-23-18(14-5-6-14)21-22-19(23)26-12-16(24)13-7-9-15(10-8-13)20-17(25)4-2/h3,7-10,14H,1,4-6,11-12H2,2H3,(H,20,25)
InChIKeyPESJGMIECMGPOF-UHFFFAOYSA-N
XLogP3.66
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.66
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-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29311141
N-(4-chlorophenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 892114
4-[[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide
CID 17430539
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 19726962
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 29336466
N-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide
CID 60564011
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide
CID 29336472
methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 8723742
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 46672754
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 16502674
2,2-dimethyl-N-[4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide
CID 51174112
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
CID 47096176

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide?
The IUPAC name of N-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide (CID 29385398) is N-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide?
The canonical SMILES for N-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide is C=CCn1c(SCC(=O)c2ccc(NC(=O)CC)cc2)nnc1C1CC1.
What is the InChIKey of N-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide?
The InChIKey is PESJGMIECMGPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-3-11-23-18(14-5-6-14)21-22-19(23)26-12-16(24)13-7-9-15(10-8-13)20-17(25)4-2/h3,7-10,14H,1,4-6,11-12H2,2H3,(H,20,25).
What are the key properties of N-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide?
N-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide has a molecular weight of 370.48 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide is sourced from PubChem (CID 29385398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).