2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide

C13H17N5OS — CID 114420083

IUPAC2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)Cn1cc(C(C)N)nn1
InChIInChI=1S/C13H17N5OS/c1-9(14)11-7-18(17-16-11)8-13(19)15-10-5-3-4-6-12(10)20-2/h3-7,9H,8,14H2,1-2H3,(H,15,19)
InChIKeyMEMUCQWQWHQHPV-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.66
Rot. Bonds5

About 2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide

2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 114420083) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide
PubChem CID114420083
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)Cn1cc(C(C)N)nn1
InChIInChI=1S/C13H17N5OS/c1-9(14)11-7-18(17-16-11)8-13(19)15-10-5-3-4-6-12(10)20-2/h3-7,9H,8,14H2,1-2H3,(H,15,19)
InChIKeyMEMUCQWQWHQHPV-UHFFFAOYSA-N
XLogP1.66
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-fluorophenyl)acetamide
CID 114419929
N-(2-acetylphenyl)-2-[4-(1-aminoethyl)triazol-1-yl]acetamide
CID 114419537
2-[4-(1-aminoethyl)triazol-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
CID 114419583
2-[4-(1-aminoethyl)triazol-1-yl]-N-benzylacetamide
CID 114419675
2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methylphenyl)acetamide
CID 114419901
2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 114419794
2-[4-(1-aminopropyl)triazol-1-yl]-N-(2-methoxyphenyl)acetamide
CID 106227595
2-[4-[(1R)-1-aminoethyl]triazol-1-yl]acetic acid
CID 96739590
N-(2-acetamidoethyl)-2-[4-(1-aminoethyl)triazol-1-yl]acetamide
CID 114419547
N-[1-[2-(2-fluoroanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112521311
2-[4-(1-aminopropyl)triazol-1-yl]-N-(2,3-dichlorophenyl)acetamide
CID 106228283
2-[4-(1-aminoethyl)triazol-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 114419663

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide (CID 114420083) is 2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)Cn1cc(C(C)N)nn1.
What is the InChIKey of 2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is MEMUCQWQWHQHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-9(14)11-7-18(17-16-11)8-13(19)15-10-5-3-4-6-12(10)20-2/h3-7,9H,8,14H2,1-2H3,(H,15,19).
What are the key properties of 2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 291.38 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 114420083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).