(2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid

C10H15N5O5 — CID 107840195

IUPAC(2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)NCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C10H15N5O5/c16-8(17)3-1-2-6(9(18)19)14-10(20)11-4-7-12-5-13-15-7/h5-6H,1-4H2,(H,16,17)(H,18,19)(H2,11,14,20)(H,12,13,15)/t6-/m1/s1
InChIKeyWODTXPZVXYCWJT-ZCFIWIBFSA-N
MW285.26 g/mol
LogP-0.69
Rot. Bonds8

About (2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid

(2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid (PubChem CID 107840195) has the molecular formula C10H15N5O5 and a molecular weight of 285.26 g/mol. Its IUPAC name is (2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid
PubChem CID107840195
Molecular FormulaC10H15N5O5
Molecular Weight285.26 g/mol
Exact Mass285.11
IUPAC Name(2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)NCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C10H15N5O5/c16-8(17)3-1-2-6(9(18)19)14-10(20)11-4-7-12-5-13-15-7/h5-6H,1-4H2,(H,16,17)(H,18,19)(H2,11,14,20)(H,12,13,15)/t6-/m1/s1
InChIKeyWODTXPZVXYCWJT-ZCFIWIBFSA-N
XLogP-0.69
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-0.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid?
The IUPAC name of (2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid (CID 107840195) is (2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid.
What is the SMILES notation for (2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid?
The canonical SMILES for (2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid is O=C(O)CCC[C@@H](NC(=O)NCc1ncn[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid?
The InChIKey is WODTXPZVXYCWJT-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H15N5O5/c16-8(17)3-1-2-6(9(18)19)14-10(20)11-4-7-12-5-13-15-7/h5-6H,1-4H2,(H,16,17)(H,18,19)(H2,11,14,20)(H,12,13,15)/t6-/m1/s1.
What are the key properties of (2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid?
(2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid has a molecular weight of 285.26 g/mol, XLogP of -0.69, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid is sourced from PubChem (CID 107840195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).