N-(2-methylphenyl)-2-[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide

C26H25N5O2S — CID 4595622

IUPACN-(2-methylphenyl)-2-[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
SMILESC=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C26H25N5O2S/c1-3-14-31-23(16-24(32)28-22-11-7-4-8-18(22)2)29-30-26(31)34-17-25(33)27-21-13-12-19-9-5-6-10-20(19)15-21/h3-13,15H,1,14,16-17H2,2H3,(H,27,33)(H,28,32)
InChIKeyKPMNGDOICQCSOU-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.84
Rot. Bonds9

About N-(2-methylphenyl)-2-[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide

N-(2-methylphenyl)-2-[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 4595622) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
PubChem CID4595622
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC NameN-(2-methylphenyl)-2-[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
SMILESC=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C26H25N5O2S/c1-3-14-31-23(16-24(32)28-22-11-7-4-8-18(22)2)29-30-26(31)34-17-25(33)27-21-13-12-19-9-5-6-10-20(19)15-21/h3-13,15H,1,14,16-17H2,2H3,(H,27,33)(H,28,32)
InChIKeyKPMNGDOICQCSOU-UHFFFAOYSA-N
XLogP4.84
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 4689199
N-(2-methylphenyl)-2-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 3963682
2-methyl-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126366646
2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3972882
2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 3972026
2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 5111589
N-(2-chlorophenyl)-2-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4026247
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 3481968
N-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 5186877
2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 126368360
N-(2,4-dimethylphenyl)-2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4618440
2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4637714

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(2-methylphenyl)-2-[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide (CID 4595622) is N-(2-methylphenyl)-2-[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(2-methylphenyl)-2-[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide is C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of N-(2-methylphenyl)-2-[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is KPMNGDOICQCSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-3-14-31-23(16-24(32)28-22-11-7-4-8-18(22)2)29-30-26(31)34-17-25(33)27-21-13-12-19-9-5-6-10-20(19)15-21/h3-13,15H,1,14,16-17H2,2H3,(H,27,33)(H,28,32).
What are the key properties of N-(2-methylphenyl)-2-[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?
N-(2-methylphenyl)-2-[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 471.59 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 4595622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).