N-butan-2-yl-4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C24H28N4OS — CID 42810659

IUPACN-butan-2-yl-4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESC=CCn1c(SCc2ccc(C(=O)NC(C)CC)cc2)nnc1-c1ccc(C)cc1
InChIInChI=1S/C24H28N4OS/c1-5-15-28-22(20-11-7-17(3)8-12-20)26-27-24(28)30-16-19-9-13-21(14-10-19)23(29)25-18(4)6-2/h5,7-14,18H,1,6,15-16H2,2-4H3,(H,25,29)
InChIKeyYAIKVRMOFRIEGO-UHFFFAOYSA-N
MW420.58 g/mol
LogP5.26
Rot. Bonds9

About N-butan-2-yl-4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-butan-2-yl-4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 42810659) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is N-butan-2-yl-4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID42810659
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC NameN-butan-2-yl-4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESC=CCn1c(SCc2ccc(C(=O)NC(C)CC)cc2)nnc1-c1ccc(C)cc1
InChIInChI=1S/C24H28N4OS/c1-5-15-28-22(20-11-7-17(3)8-12-20)26-27-24(28)30-16-19-9-13-21(14-10-19)23(29)25-18(4)6-2/h5,7-14,18H,1,6,15-16H2,2-4H3,(H,25,29)
InChIKeyYAIKVRMOFRIEGO-UHFFFAOYSA-N
XLogP5.26
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.26
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

3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
N-butan-2-yl-4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 24718340
N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3388663
N-(2-methoxyethyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 42810617
4-chloro-N-[[5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4012258
N-[(2R)-butan-2-yl]-4-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 93301586
N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126359375
4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42810899
N-(4-butan-2-ylphenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4018968
N-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 24718333
N-(2-aminophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 164615117
4-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42810676

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-butan-2-yl-4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 42810659) is N-butan-2-yl-4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-butan-2-yl-4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is C=CCn1c(SCc2ccc(C(=O)NC(C)CC)cc2)nnc1-c1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is YAIKVRMOFRIEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-5-15-28-22(20-11-7-17(3)8-12-20)26-27-24(28)30-16-19-9-13-21(14-10-19)23(29)25-18(4)6-2/h5,7-14,18H,1,6,15-16H2,2-4H3,(H,25,29).
What are the key properties of N-butan-2-yl-4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
N-butan-2-yl-4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 420.58 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 42810659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).