2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide

C9H17N5O2 — CID 62950153

IUPAC2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide
SMILESCOCC(C)NC(=O)Cn1cnc(CN)n1
InChIInChI=1S/C9H17N5O2/c1-7(5-16-2)12-9(15)4-14-6-11-8(3-10)13-14/h6-7H,3-5,10H2,1-2H3,(H,12,15)
InChIKeyROMCYEAAPSXMMR-UHFFFAOYSA-N
MW227.27 g/mol
LogP-1.11
Rot. Bonds6

About 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide

2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide (PubChem CID 62950153) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide
PubChem CID62950153
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Name2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide
SMILESCOCC(C)NC(=O)Cn1cnc(CN)n1
InChIInChI=1S/C9H17N5O2/c1-7(5-16-2)12-9(15)4-14-6-11-8(3-10)13-14/h6-7H,3-5,10H2,1-2H3,(H,12,15)
InChIKeyROMCYEAAPSXMMR-UHFFFAOYSA-N
XLogP-1.11
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide?
The IUPAC name of 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide (CID 62950153) is 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide.
What is the SMILES notation for 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide?
The canonical SMILES for 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide is COCC(C)NC(=O)Cn1cnc(CN)n1.
What is the InChIKey of 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide?
The InChIKey is ROMCYEAAPSXMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-7(5-16-2)12-9(15)4-14-6-11-8(3-10)13-14/h6-7H,3-5,10H2,1-2H3,(H,12,15).
What are the key properties of 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide?
2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide has a molecular weight of 227.27 g/mol, XLogP of -1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide is sourced from PubChem (CID 62950153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).