N-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

C17H23N5O2S — CID 55782604

IUPACN-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCCNC(=O)c1ccc(C)c(NC(=O)CSc2nncn2C(C)C)c1
InChIInChI=1S/C17H23N5O2S/c1-5-18-16(24)13-7-6-12(4)14(8-13)20-15(23)9-25-17-21-19-10-22(17)11(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,18,24)(H,20,23)
InChIKeyMXWDTIUXLFTEDX-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.65
Rot. Bonds7

About N-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

N-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 55782604) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID55782604
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC NameN-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCCNC(=O)c1ccc(C)c(NC(=O)CSc2nncn2C(C)C)c1
InChIInChI=1S/C17H23N5O2S/c1-5-18-16(24)13-7-6-12(4)14(8-13)20-15(23)9-25-17-21-19-10-22(17)11(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,18,24)(H,20,23)
InChIKeyMXWDTIUXLFTEDX-UHFFFAOYSA-N
XLogP2.65
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675488
N-(3-methylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675745
N-(4-propan-2-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675740
methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate
CID 24685390
2-[2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]sulfanylacetamide
CID 8601354
N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352389
4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-bis(prop-2-enyl)benzamide
CID 86835259
4-fluoro-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 40969712
3-acetamido-N-ethyl-4-methylbenzamide
CID 47211029
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propoxyphenyl)acetamide
CID 42124801
3-[[2-(cyclopropylmethylamino)acetyl]amino]-N-ethyl-4-methylbenzamide
CID 60867288
N-(4-iodophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4819087

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 55782604) is N-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is CCNC(=O)c1ccc(C)c(NC(=O)CSc2nncn2C(C)C)c1.
What is the InChIKey of N-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is MXWDTIUXLFTEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-5-18-16(24)13-7-6-12(4)14(8-13)20-15(23)9-25-17-21-19-10-22(17)11(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,18,24)(H,20,23).
What are the key properties of N-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
N-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 361.47 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 55782604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).