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

C8H14N4O3S — CID 103020811

IUPAC2-[[4-amino-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOC(C)(C)c1nnc(SCC(=O)O)n1N
InChIInChI=1S/C8H14N4O3S/c1-8(2,15-3)6-10-11-7(12(6)9)16-4-5(13)14/h4,9H2,1-3H3,(H,13,14)
InChIKeyHYCAFYWPCCSLIN-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.05
Rot. Bonds5

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

2-[[4-amino-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 103020811) has the molecular formula C8H14N4O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID103020811
Molecular FormulaC8H14N4O3S
Molecular Weight246.29 g/mol
Exact Mass246.08
IUPAC Name2-[[4-amino-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOC(C)(C)c1nnc(SCC(=O)O)n1N
InChIInChI=1S/C8H14N4O3S/c1-8(2,15-3)6-10-11-7(12(6)9)16-4-5(13)14/h4,9H2,1-3H3,(H,13,14)
InChIKeyHYCAFYWPCCSLIN-UHFFFAOYSA-N
XLogP0.05
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

2-[[4-tert-butyl-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103020872
2-[[5-(2-methoxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103020870
2-[[4-amino-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28915037
2-[[4-amino-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 112602935
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 78764935
2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28915041
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 7876321
5-(2-methoxypropan-2-yl)-1,2,4-triazole-3,4-diamine
CID 103019724
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 7876448
2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104762961
2-[[5-tert-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300901
2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573709

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 103020811) is 2-[[4-amino-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COC(C)(C)c1nnc(SCC(=O)O)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is HYCAFYWPCCSLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3S/c1-8(2,15-3)6-10-11-7(12(6)9)16-4-5(13)14/h4,9H2,1-3H3,(H,13,14).
What are the key properties of 2-[[4-amino-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 246.29 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 103020811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).