2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid

C12H15N5O3S — CID 66289802

IUPAC2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid
SMILESCC(C)(C)c1csc(NC(=O)c2cn(CC(=O)O)nn2)n1
InChIInChI=1S/C12H15N5O3S/c1-12(2,3)8-6-21-11(13-8)14-10(20)7-4-17(16-15-7)5-9(18)19/h4,6H,5H2,1-3H3,(H,18,19)(H,13,14,20)
InChIKeyLGJVUAPPICPCCI-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.37
Rot. Bonds4

About 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid

2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 66289802) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID66289802
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid
SMILESCC(C)(C)c1csc(NC(=O)c2cn(CC(=O)O)nn2)n1
InChIInChI=1S/C12H15N5O3S/c1-12(2,3)8-6-21-11(13-8)14-10(20)7-4-17(16-15-7)5-9(18)19/h4,6H,5H2,1-3H3,(H,18,19)(H,13,14,20)
InChIKeyLGJVUAPPICPCCI-UHFFFAOYSA-N
XLogP1.37
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66289591
2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290806
2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79322066
2-[4-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]triazol-1-yl]acetic acid
CID 132984757
2-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66289567
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290603
4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 6465782
N-(4-tert-butyl-1,3-thiazol-2-yl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 17394808
3-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369370
N-(4-tert-butyl-1,3-thiazol-2-yl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80618012
2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid
CID 116787428
N-(4-tert-butyl-1,3-thiazol-2-yl)-6-fluoropyridine-2-carboxamide
CID 113323542

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid (CID 66289802) is 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid is CC(C)(C)c1csc(NC(=O)c2cn(CC(=O)O)nn2)n1.
What is the InChIKey of 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is LGJVUAPPICPCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-12(2,3)8-6-21-11(13-8)14-10(20)7-4-17(16-15-7)5-9(18)19/h4,6H,5H2,1-3H3,(H,18,19)(H,13,14,20).
What are the key properties of 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 309.35 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66289802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).