2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide

C13H14N6OS — CID 63315289

IUPAC2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
SMILESCn1c(CN)nnc1SCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H14N6OS/c1-19-11(7-15)17-18-13(19)21-8-12(20)16-10-4-2-9(6-14)3-5-10/h2-5H,7-8,15H2,1H3,(H,16,20)
InChIKeyQMEJTIOBIDNLEQ-UHFFFAOYSA-N
MW302.36 g/mol
LogP0.88
Rot. Bonds5

About 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide

2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide (PubChem CID 63315289) has the molecular formula C13H14N6OS and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
PubChem CID63315289
Molecular FormulaC13H14N6OS
Molecular Weight302.36 g/mol
Exact Mass302.09
IUPAC Name2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
SMILESCn1c(CN)nnc1SCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H14N6OS/c1-19-11(7-15)17-18-13(19)21-8-12(20)16-10-4-2-9(6-14)3-5-10/h2-5H,7-8,15H2,1H3,(H,16,20)
InChIKeyQMEJTIOBIDNLEQ-UHFFFAOYSA-N
XLogP0.88
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-cyanophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742752
N-(4-cyanophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813033
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 63315681
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 63315183
N-(4-chlorophenyl)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468421
N-(4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112784330
N-(4-cyanophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631173
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 63315725
2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 6457368
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 55205243
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 63314050
4-[[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7363166

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide?
The IUPAC name of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide (CID 63315289) is 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide.
What is the SMILES notation for 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide?
The canonical SMILES for 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide is Cn1c(CN)nnc1SCC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide?
The InChIKey is QMEJTIOBIDNLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6OS/c1-19-11(7-15)17-18-13(19)21-8-12(20)16-10-4-2-9(6-14)3-5-10/h2-5H,7-8,15H2,1H3,(H,16,20).
What are the key properties of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide?
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide has a molecular weight of 302.36 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide is sourced from PubChem (CID 63315289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).