N-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide

C24H28N4OS — CID 142257325

IUPACN-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide
SMILESC=CCn1c(CCC(=O)NCC2=CCC=CC=C2)nnc1SCc1cccc(C)c1
InChIInChI=1S/C24H28N4OS/c1-3-15-28-22(13-14-23(29)25-17-20-10-6-4-5-7-11-20)26-27-24(28)30-18-21-12-8-9-19(2)16-21/h3-6,8-12,16H,1,7,13-15,17-18H2,2H3,(H,25,29)
InChIKeyZXNASSZDISHKTC-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.56
Rot. Bonds10

About N-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide

N-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 142257325) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is N-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound NameN-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide
PubChem CID142257325
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC NameN-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide
SMILESC=CCn1c(CCC(=O)NCC2=CCC=CC=C2)nnc1SCc1cccc(C)c1
InChIInChI=1S/C24H28N4OS/c1-3-15-28-22(13-14-23(29)25-17-20-10-6-4-5-7-11-20)26-27-24(28)30-18-21-12-8-9-19(2)16-21/h3-6,8-12,16H,1,7,13-15,17-18H2,2H3,(H,25,29)
InChIKeyZXNASSZDISHKTC-UHFFFAOYSA-N
XLogP4.56
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide
CID 142257255
N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide
CID 26346520
5-(methoxymethyl)-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 26363451
3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide
CID 59856155
N-[(2-methoxyphenyl)methyl]-4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide
CID 69250725
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 1296048
3-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide
CID 59856049
N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide
CID 142257174
3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide
CID 10216629
3-[(3,4-dimethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165752
N-[(2-methoxyphenyl)methyl]-5-[4-(3-methoxypropyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide
CID 59856139

Frequently Asked Questions

What is the IUPAC name of N-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 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) is N-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for N-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for N-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide is C=CCn1c(CCC(=O)NCC2=CCC=CC=C2)nnc1SCc1cccc(C)c1.
What is the InChIKey of N-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is ZXNASSZDISHKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-3-15-28-22(13-14-23(29)25-17-20-10-6-4-5-7-11-20)26-27-24(28)30-18-21-12-8-9-19(2)16-21/h3-6,8-12,16H,1,7,13-15,17-18H2,2H3,(H,25,29).
What are the key properties of N-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide?
N-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 420.58 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 142257325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).