2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]-propan-2-ylamino]acetic acid

C10H17N5O3 — CID 113314113

IUPAC2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)Cn1cc(CN)nn1
InChIInChI=1S/C10H17N5O3/c1-7(2)15(6-10(17)18)9(16)5-14-4-8(3-11)12-13-14/h4,7H,3,5-6,11H2,1-2H3,(H,17,18)
InChIKeyHOIQCVXSLSUPME-UHFFFAOYSA-N
MW255.28 g/mol
LogP-0.94
Rot. Bonds6

About 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]-propan-2-ylamino]acetic acid

2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]-propan-2-ylamino]acetic acid (PubChem CID 113314113) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]-propan-2-ylamino]acetic acid
PubChem CID113314113
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)Cn1cc(CN)nn1
InChIInChI=1S/C10H17N5O3/c1-7(2)15(6-10(17)18)9(16)5-14-4-8(3-11)12-13-14/h4,7H,3,5-6,11H2,1-2H3,(H,17,18)
InChIKeyHOIQCVXSLSUPME-UHFFFAOYSA-N
XLogP-0.94
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]-propan-2-ylamino]acetic acid (CID 113314113) is 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)Cn1cc(CN)nn1.
What is the InChIKey of 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]-propan-2-ylamino]acetic acid?
The InChIKey is HOIQCVXSLSUPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-7(2)15(6-10(17)18)9(16)5-14-4-8(3-11)12-13-14/h4,7H,3,5-6,11H2,1-2H3,(H,17,18).
What are the key properties of 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]-propan-2-ylamino]acetic acid?
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]-propan-2-ylamino]acetic acid has a molecular weight of 255.28 g/mol, XLogP of -0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 113314113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).