2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H18N4O2S — CID 106827753

IUPAC2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1(c2nnc(SCC(=O)O)n2N)CCCCC1
InChIInChI=1S/C11H18N4O2S/c1-11(5-3-2-4-6-11)9-13-14-10(15(9)12)18-7-8(16)17/h2-7,12H2,1H3,(H,16,17)
InChIKeyWRUAPJCNKQCQHE-UHFFFAOYSA-N
MW270.36 g/mol
LogP1.39
Rot. Bonds4

About 2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 106827753) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID106827753
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1(c2nnc(SCC(=O)O)n2N)CCCCC1
InChIInChI=1S/C11H18N4O2S/c1-11(5-3-2-4-6-11)9-13-14-10(15(9)12)18-7-8(16)17/h2-7,12H2,1H3,(H,16,17)
InChIKeyWRUAPJCNKQCQHE-UHFFFAOYSA-N
XLogP1.39
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106827820
2-[[5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106827822
2-[[5-(1-methylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393161
2-[[5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391991
2-[[5-(2-methyloxolan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392790
2-[4-methyl-1-(1-methylcyclohexyl)imidazol-2-yl]sulfanylacetic acid
CID 81336731
2-[[4-amino-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28915037
2-[[5-(2,2-dimethylpyrrolidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63217818
2-[[4-amino-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103020811
2-[[4-amino-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070822
2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28915041
2-[[4-amino-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63189144

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 106827753) is 2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC1(c2nnc(SCC(=O)O)n2N)CCCCC1.
What is the InChIKey of 2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WRUAPJCNKQCQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-11(5-3-2-4-6-11)9-13-14-10(15(9)12)18-7-8(16)17/h2-7,12H2,1H3,(H,16,17).
What are the key properties of 2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 270.36 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 106827753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).