N-[4-methyl-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide

C22H23N5O2S — CID 55711576

IUPACN-[4-methyl-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide
SMILESCc1ccc(-n2cnnc2SCC(=O)Nc2cc(NC(=O)C3CC3)ccc2C)cc1
InChIInChI=1S/C22H23N5O2S/c1-14-3-9-18(10-4-14)27-13-23-26-22(27)30-12-20(28)25-19-11-17(8-5-15(19)2)24-21(29)16-6-7-16/h3-5,8-11,13,16H,6-7,12H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyHXXPLGAWIJQQGY-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.96
Rot. Bonds7

About N-[4-methyl-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide

N-[4-methyl-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 55711576) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-[4-methyl-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide
PubChem CID55711576
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN-[4-methyl-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide
SMILESCc1ccc(-n2cnnc2SCC(=O)Nc2cc(NC(=O)C3CC3)ccc2C)cc1
InChIInChI=1S/C22H23N5O2S/c1-14-3-9-18(10-4-14)27-13-23-26-22(27)30-12-20(28)25-19-11-17(8-5-15(19)2)24-21(29)16-6-7-16/h3-5,8-11,13,16H,6-7,12H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyHXXPLGAWIJQQGY-UHFFFAOYSA-N
XLogP3.96
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-methyl-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-(3-acetamido-4-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55746745
N-(4-chlorophenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31780140
N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55547174
N-[4-methyl-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 1429718
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289
cis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675054
N-(5-chloro-2-methylphenyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583356
N-(cyclopropylmethyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34832601
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 46542771
2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 39131822
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 40583395
N-(2,5-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33164584

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-methyl-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide (CID 55711576) is N-[4-methyl-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-methyl-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-methyl-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide is Cc1ccc(-n2cnnc2SCC(=O)Nc2cc(NC(=O)C3CC3)ccc2C)cc1.
What is the InChIKey of N-[4-methyl-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide?
The InChIKey is HXXPLGAWIJQQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-14-3-9-18(10-4-14)27-13-23-26-22(27)30-12-20(28)25-19-11-17(8-5-15(19)2)24-21(29)16-6-7-16/h3-5,8-11,13,16H,6-7,12H2,1-2H3,(H,24,29)(H,25,28).
What are the key properties of N-[4-methyl-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide?
N-[4-methyl-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 421.53 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 55711576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).