trans-(1S,3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid

C11H18N4O2 — CID 40646595

IUPACtrans-(1S,3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@H](c2nc(N)n[nH]2)CC[C@]1(C)C(=O)O
InChIInChI=1S/C11H18N4O2/c1-10(2)6(7-13-9(12)15-14-7)4-5-11(10,3)8(16)17/h6H,4-5H2,1-3H3,(H,16,17)(H3,12,13,14,15)/t6-,11+/m0/s1
InChIKeyRCMKAZZVPLQASV-UPONEAKYSA-N
MW238.29 g/mol
LogP1.38
Rot. Bonds2

About trans-(1S,3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid

trans-(1S,3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 40646595) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is trans-(1S,3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID40646595
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Nametrans-(1S,3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@H](c2nc(N)n[nH]2)CC[C@]1(C)C(=O)O
InChIInChI=1S/C11H18N4O2/c1-10(2)6(7-13-9(12)15-14-7)4-5-11(10,3)8(16)17/h6H,4-5H2,1-3H3,(H,16,17)(H3,12,13,14,15)/t6-,11+/m0/s1
InChIKeyRCMKAZZVPLQASV-UPONEAKYSA-N
XLogP1.38
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 40646595) is trans-(1S,3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid is CC1(C)[C@H](c2nc(N)n[nH]2)CC[C@]1(C)C(=O)O.
What is the InChIKey of trans-(1S,3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is RCMKAZZVPLQASV-UPONEAKYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-10(2)6(7-13-9(12)15-14-7)4-5-11(10,3)8(16)17/h6H,4-5H2,1-3H3,(H,16,17)(H3,12,13,14,15)/t6-,11+/m0/s1.
What are the key properties of trans-(1S,3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 40646595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).