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

C10H16N4O2S — CID 115392092

IUPAC2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN(C)Cc1nnc(SCC(=O)O)n1C1CC1
InChIInChI=1S/C10H16N4O2S/c1-13(2)5-8-11-12-10(17-6-9(15)16)14(8)7-3-4-7/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyIDEHHNLXVFZOSS-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.85
Rot. Bonds6

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

2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392092) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392092
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN(C)Cc1nnc(SCC(=O)O)n1C1CC1
InChIInChI=1S/C10H16N4O2S/c1-13(2)5-8-11-12-10(17-6-9(15)16)14(8)7-3-4-7/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyIDEHHNLXVFZOSS-UHFFFAOYSA-N
XLogP0.85
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300697
2-[[4-cyclopropyl-5-(3-hydroxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392156
2-[[4-cyclopropyl-5-(propoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114018422
2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074587
2-[[4-tert-butyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392302
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-[[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-cyclopropyl-5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300663
2-[[5-[(2-chlorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392102
2-[[4-cyclopropyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113422198

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392092) is 2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CN(C)Cc1nnc(SCC(=O)O)n1C1CC1.
What is the InChIKey of 2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is IDEHHNLXVFZOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-13(2)5-8-11-12-10(17-6-9(15)16)14(8)7-3-4-7/h7H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 256.33 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).