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

C12H13N7OS — CID 114419583

IUPAC2-[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
SMILESCC(N)c1cn(CC(=O)Nc2cccc3c2N=S=N3)nn1
InChIInChI=1S/C12H13N7OS/c1-7(13)10-5-19(18-15-10)6-11(20)14-8-3-2-4-9-12(8)17-21-16-9/h2-5,7H,6,13H2,1H3,(H,14,20)
InChIKeyIORKCXFJPFOVJZ-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.66
Rot. Bonds4

About 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

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 (PubChem CID 114419583) has the molecular formula C12H13N7OS and a molecular weight of 303.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID114419583
Molecular FormulaC12H13N7OS
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name2-[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
SMILESCC(N)c1cn(CC(=O)Nc2cccc3c2N=S=N3)nn1
InChIInChI=1S/C12H13N7OS/c1-7(13)10-5-19(18-15-10)6-11(20)14-8-3-2-4-9-12(8)17-21-16-9/h2-5,7H,6,13H2,1H3,(H,14,20)
InChIKeyIORKCXFJPFOVJZ-UHFFFAOYSA-N
XLogP1.66
TPSA110.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 114420083
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-(3-methylphenyl)acetamide
CID 114419901
2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-methylhexan-2-yl)acetamide
CID 114419810
2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 114419794
2-[4-(1-aminoethyl)triazol-1-yl]-N-benzylacetamide
CID 114419675
2-[4-(1-aminopropyl)triazol-1-yl]-N-(2,3-dichlorophenyl)acetamide
CID 106228283
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
2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912885
2-[4-(1-aminopropyl)triazol-1-yl]-N-(2-methoxyphenyl)acetamide
CID 106227595

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(N)c1cn(CC(=O)Nc2cccc3c2N=S=N3)nn1.
What is the InChIKey of 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?
The InChIKey is IORKCXFJPFOVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7OS/c1-7(13)10-5-19(18-15-10)6-11(20)14-8-3-2-4-9-12(8)17-21-16-9/h2-5,7H,6,13H2,1H3,(H,14,20).
What are the key properties of 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?
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 has a molecular weight of 303.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 114419583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).