N-cyclohexa-1,3-dien-1-yl-2-[[4-[(4-methoxyphenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H23N5O2S — CID 146616732

IUPACN-cyclohexa-1,3-dien-1-yl-2-[[4-[(4-methoxyphenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cn2c(SCC(=O)NC3=CC=CCC3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C23H23N5O2S/c1-30-20-11-9-17(10-12-20)15-28-22(18-6-5-13-24-14-18)26-27-23(28)31-16-21(29)25-19-7-3-2-4-8-19/h2-3,5-7,9-14H,4,8,15-16H2,1H3,(H,25,29)
InChIKeyJQNIQNRVYMVXFD-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.84
Rot. Bonds8

About N-cyclohexa-1,3-dien-1-yl-2-[[4-[(4-methoxyphenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclohexa-1,3-dien-1-yl-2-[[4-[(4-methoxyphenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 146616732) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-2-[[4-[(4-methoxyphenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexa-1,3-dien-1-yl-2-[[4-[(4-methoxyphenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID146616732
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC NameN-cyclohexa-1,3-dien-1-yl-2-[[4-[(4-methoxyphenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cn2c(SCC(=O)NC3=CC=CCC3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C23H23N5O2S/c1-30-20-11-9-17(10-12-20)15-28-22(18-6-5-13-24-14-18)26-27-23(28)31-16-21(29)25-19-7-3-2-4-8-19/h2-3,5-7,9-14H,4,8,15-16H2,1H3,(H,25,29)
InChIKeyJQNIQNRVYMVXFD-UHFFFAOYSA-N
XLogP3.84
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 35774100
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1151764
2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006451
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1151774
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 7442288
2-[[4-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 1156635
2-[[5-(furan-3-yl)-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005677
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 1151772
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone
CID 18077394
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 55323661
N-cyclohexa-1,3-dien-1-yl-2-[[4-(1,3-dioxolan-2-ylmethyl)-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 146616757
N-(3,5-dimethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071816

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-2-[[4-[(4-methoxyphenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexa-1,3-dien-1-yl-2-[[4-[(4-methoxyphenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 146616732) is N-cyclohexa-1,3-dien-1-yl-2-[[4-[(4-methoxyphenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-2-[[4-[(4-methoxyphenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-2-[[4-[(4-methoxyphenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(Cn2c(SCC(=O)NC3=CC=CCC3)nnc2-c2cccnc2)cc1.
What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-2-[[4-[(4-methoxyphenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JQNIQNRVYMVXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-30-20-11-9-17(10-12-20)15-28-22(18-6-5-13-24-14-18)26-27-23(28)31-16-21(29)25-19-7-3-2-4-8-19/h2-3,5-7,9-14H,4,8,15-16H2,1H3,(H,25,29).
What are the key properties of N-cyclohexa-1,3-dien-1-yl-2-[[4-[(4-methoxyphenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexa-1,3-dien-1-yl-2-[[4-[(4-methoxyphenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 433.54 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,3-dien-1-yl-2-[[4-[(4-methoxyphenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 146616732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).