2-[4-(aminomethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C10H17N5O3S — CID 62053957

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)Cn1cc(CN)nn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17N5O3S/c1-14(9-2-3-19(17,18)7-9)10(16)6-15-5-8(4-11)12-13-15/h5,9H,2-4,6-7,11H2,1H3
InChIKeyHPPSREXPNDAWRD-UHFFFAOYSA-N
MW287.35 g/mol
LogP-1.62
Rot. Bonds4

About 2-[4-(aminomethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-[4-(aminomethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 62053957) has the molecular formula C10H17N5O3S and a molecular weight of 287.35 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID62053957
Molecular FormulaC10H17N5O3S
Molecular Weight287.35 g/mol
Exact Mass287.11
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)Cn1cc(CN)nn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17N5O3S/c1-14(9-2-3-19(17,18)7-9)10(16)6-15-5-8(4-11)12-13-15/h5,9H,2-4,6-7,11H2,1H3
InChIKeyHPPSREXPNDAWRD-UHFFFAOYSA-N
XLogP-1.62
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-cyclopropyl-N-methylacetamide
CID 62055546
2-[4-(2-aminoethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 116642132
2-[4-(aminomethyl)triazol-1-yl]-N-(2-hydroxycyclohexyl)-N-methylacetamide
CID 102631909
2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51208421
2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 8025561
2-[4-(aminomethyl)triazol-1-yl]-N-ethyl-N-methylacetamide
CID 62053781
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
2-[4-(aminomethyl)triazol-1-yl]-N,N-diethylacetamide
CID 62055542
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 80506970
2-[4-(aminomethyl)triazol-1-yl]-N-methyl-N-(2-methylbutan-2-yl)acetamide
CID 113314194
2-(3,5-dimethylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 63874286
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
CID 110689904

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 62053957) is 2-[4-(aminomethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)Cn1cc(CN)nn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is HPPSREXPNDAWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3S/c1-14(9-2-3-19(17,18)7-9)10(16)6-15-5-8(4-11)12-13-15/h5,9H,2-4,6-7,11H2,1H3.
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 287.35 g/mol, XLogP of -1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 62053957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).