2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide

C23H28N6OS — CID 2999904

IUPAC2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1C1CCCCC1
InChIInChI=1S/C23H28N6OS/c1-3-14-28-22(18-10-6-4-7-11-18)25-26-23(28)31-16-21(30)24-20-15-17(2)27-29(20)19-12-8-5-9-13-19/h3,5,8-9,12-13,15,18H,1,4,6-7,10-11,14,16H2,2H3,(H,24,30)
InChIKeySHVONYRICFKNNU-UHFFFAOYSA-N
MW436.59 g/mol
LogP4.74
Rot. Bonds8

About 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide

2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide (PubChem CID 2999904) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
PubChem CID2999904
Molecular FormulaC23H28N6OS
Molecular Weight436.59 g/mol
Exact Mass436.20
IUPAC Name2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1C1CCCCC1
InChIInChI=1S/C23H28N6OS/c1-3-14-28-22(18-10-6-4-7-11-18)25-26-23(28)31-16-21(30)24-20-15-17(2)27-29(20)19-12-8-5-9-13-19/h3,5,8-9,12-13,15,18H,1,4,6-7,10-11,14,16H2,2H3,(H,24,30)
InChIKeySHVONYRICFKNNU-UHFFFAOYSA-N
XLogP4.74
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 5076223
N-(4-Fluorophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-YL}sulfanyl)acetamide
CID 5307605
2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide
CID 2816029
N-benzyl-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]propanamide
CID 4117175
N-(4-Dimethylamino-phenyl)-2-[4-ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 646965
2-[4-Ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 652620
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-naphthalen-1-yl-acetamide
CID 1153704
N'-[(1,3-diphenyl-1H-pyrazol-4-yl)methylene]-2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetohydrazide
CID 5921308
P-gp inhibitor 29
CID 17555821
N'-[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-2-{[5-(4-methylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
CID 6273781
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 651614
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 656024

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide (CID 2999904) is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide is C=CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1C1CCCCC1.
What is the InChIKey of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?
The InChIKey is SHVONYRICFKNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-3-14-28-22(18-10-6-4-7-11-18)25-26-23(28)31-16-21(30)24-20-15-17(2)27-29(20)19-12-8-5-9-13-19/h3,5,8-9,12-13,15,18H,1,4,6-7,10-11,14,16H2,2H3,(H,24,30).
What are the key properties of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide has a molecular weight of 436.59 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide is sourced from PubChem (CID 2999904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).