2-[cyclopropylmethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid

C11H18N4O2 — CID 43656732

IUPAC2-[cyclopropylmethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid
SMILESCc1nnc(CN(CC(=O)O)CC2CC2)n1C
InChIInChI=1S/C11H18N4O2/c1-8-12-13-10(14(8)2)6-15(7-11(16)17)5-9-3-4-9/h9H,3-7H2,1-2H3,(H,16,17)
InChIKeyUBTCKOCUYUXSKD-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.42
Rot. Bonds6

About 2-[cyclopropylmethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid

2-[cyclopropylmethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid (PubChem CID 43656732) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid
PubChem CID43656732
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name2-[cyclopropylmethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid
SMILESCc1nnc(CN(CC(=O)O)CC2CC2)n1C
InChIInChI=1S/C11H18N4O2/c1-8-12-13-10(14(8)2)6-15(7-11(16)17)5-9-3-4-9/h9H,3-7H2,1-2H3,(H,16,17)
InChIKeyUBTCKOCUYUXSKD-UHFFFAOYSA-N
XLogP0.42
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid (CID 43656732) is 2-[cyclopropylmethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid is Cc1nnc(CN(CC(=O)O)CC2CC2)n1C.
What is the InChIKey of 2-[cyclopropylmethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid?
The InChIKey is UBTCKOCUYUXSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-8-12-13-10(14(8)2)6-15(7-11(16)17)5-9-3-4-9/h9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[cyclopropylmethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid?
2-[cyclopropylmethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid has a molecular weight of 238.29 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid is sourced from PubChem (CID 43656732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).