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

C12H19N3O2S — CID 113300697

IUPAC2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)CCc1nnc(SCC(=O)O)n1C1CC1
InChIInChI=1S/C12H19N3O2S/c1-8(2)3-6-10-13-14-12(18-7-11(16)17)15(10)9-4-5-9/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyXKRNFLSAHQIIDC-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.38
Rot. Bonds7

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

2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 113300697) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID113300697
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)CCc1nnc(SCC(=O)O)n1C1CC1
InChIInChI=1S/C12H19N3O2S/c1-8(2)3-6-10-13-14-12(18-7-11(16)17)15(10)9-4-5-9/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyXKRNFLSAHQIIDC-UHFFFAOYSA-N
XLogP2.38
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-cyclopropyl-5-(3-hydroxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392156
2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074587
2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392092
2-[[4-amino-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070822
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 25473323
2-[[4-cyclopropyl-5-(2-pyridin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392242
2-[[4-cyclopropyl-5-(propoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114018422
2-[[4-cyclopropyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113422198
2-[[5-ethyl-4-(3-methoxycyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114118161
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43411562
2-[[4-(2-methylcyclopropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62409577
2-[[4-cyclopropyl-5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300663

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 113300697) is 2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)CCc1nnc(SCC(=O)O)n1C1CC1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is XKRNFLSAHQIIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8(2)3-6-10-13-14-12(18-7-11(16)17)15(10)9-4-5-9/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 269.37 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 113300697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).