2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid

C12H20N4O3 — CID 66288776

IUPAC2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid
SMILESCC(C)CCC(C)NC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C12H20N4O3/c1-8(2)4-5-9(3)13-12(19)10-6-16(15-14-10)7-11(17)18/h6,8-9H,4-5,7H2,1-3H3,(H,13,19)(H,17,18)
InChIKeyJVSDKBIUJXAFKK-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.92
Rot. Bonds7

About 2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid

2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid (PubChem CID 66288776) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid
PubChem CID66288776
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid
SMILESCC(C)CCC(C)NC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C12H20N4O3/c1-8(2)4-5-9(3)13-12(19)10-6-16(15-14-10)7-11(17)18/h6,8-9H,4-5,7H2,1-3H3,(H,13,19)(H,17,18)
InChIKeyJVSDKBIUJXAFKK-UHFFFAOYSA-N
XLogP0.92
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid
CID 82949755
2-[4-(1-methoxypropan-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290810
2-[4-(1-thiophen-2-ylpropan-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66288982
2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid
CID 106021479
2-[4-[1-(furan-2-yl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 66289994
2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288941
2-[4-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 66290632
2-[4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66289591
N-(1-amino-4-methylpentan-2-yl)-1-(3-methylbutyl)triazole-4-carboxamide
CID 119585740
2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-methylhexan-2-yl)acetamide
CID 114419810
2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288564
2-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66289567

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid (CID 66288776) is 2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid is CC(C)CCC(C)NC(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid?
The InChIKey is JVSDKBIUJXAFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-8(2)4-5-9(3)13-12(19)10-6-16(15-14-10)7-11(17)18/h6,8-9H,4-5,7H2,1-3H3,(H,13,19)(H,17,18).
What are the key properties of 2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid?
2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid has a molecular weight of 268.32 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 66288776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).