N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide

C21H25N5OS — CID 26346520

IUPACN-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide
SMILESC=CCn1c(CNC(=O)Cc2ccn(C)c2)nnc1SCc1cccc(C)c1
InChIInChI=1S/C21H25N5OS/c1-4-9-26-19(13-22-20(27)12-17-8-10-25(3)14-17)23-24-21(26)28-15-18-7-5-6-16(2)11-18/h4-8,10-11,14H,1,9,12-13,15H2,2-3H3,(H,22,27)
InChIKeyBEDCEWIVQDBIGC-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.26
Rot. Bonds9

About N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide

N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide (PubChem CID 26346520) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide.

Molecular Properties

Compound NameN-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide
PubChem CID26346520
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC NameN-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide
SMILESC=CCn1c(CNC(=O)Cc2ccn(C)c2)nnc1SCc1cccc(C)c1
InChIInChI=1S/C21H25N5OS/c1-4-9-26-19(13-22-20(27)12-17-8-10-25(3)14-17)23-24-21(26)28-15-18-7-5-6-16(2)11-18/h4-8,10-11,14H,1,9,12-13,15H2,2-3H3,(H,22,27)
InChIKeyBEDCEWIVQDBIGC-UHFFFAOYSA-N
XLogP3.26
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.26
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-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide
CID 59856003
5-(methoxymethyl)-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 26363451
3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide
CID 142257255
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 1296048
N-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide
CID 142257325
N-[(2-methoxyphenyl)methyl]-4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide
CID 69250725
4-chloro-N-[[5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4012258
N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126348156
3-[(3,4-dimethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165752
N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3978072
N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126348017
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634671

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide?
The IUPAC name of N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide (CID 26346520) is N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide.
What is the SMILES notation for N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide?
The canonical SMILES for N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide is C=CCn1c(CNC(=O)Cc2ccn(C)c2)nnc1SCc1cccc(C)c1.
What is the InChIKey of N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide?
The InChIKey is BEDCEWIVQDBIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-4-9-26-19(13-22-20(27)12-17-8-10-25(3)14-17)23-24-21(26)28-15-18-7-5-6-16(2)11-18/h4-8,10-11,14H,1,9,12-13,15H2,2-3H3,(H,22,27).
What are the key properties of N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide?
N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide has a molecular weight of 395.53 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide is sourced from PubChem (CID 26346520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).