2-[[5-[(1R)-1-methoxypropyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H17N3O3S — CID 95122986

IUPAC2-[[5-[(1R)-1-methoxypropyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC[C@@H](OC)c1nnc(SCC(=O)O)n1-c1ccccc1
InChIInChI=1S/C14H17N3O3S/c1-3-11(20-2)13-15-16-14(21-9-12(18)19)17(13)10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H,18,19)/t11-/m1/s1
InChIKeyQFLCBMOWKCIYHR-LLVKDONJSA-N
MW307.38 g/mol
LogP2.54
Rot. Bonds7

About 2-[[5-[(1R)-1-methoxypropyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[(1R)-1-methoxypropyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 95122986) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[[5-[(1R)-1-methoxypropyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(1R)-1-methoxypropyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID95122986
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-[[5-[(1R)-1-methoxypropyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC[C@@H](OC)c1nnc(SCC(=O)O)n1-c1ccccc1
InChIInChI=1S/C14H17N3O3S/c1-3-11(20-2)13-15-16-14(21-9-12(18)19)17(13)10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H,18,19)/t11-/m1/s1
InChIKeyQFLCBMOWKCIYHR-LLVKDONJSA-N
XLogP2.54
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(1R)-1-methoxypropyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391738
2-[[5-[(1S)-1-methoxyethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95147754
2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 39398041
2-[[5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391711
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869451
2-[[5-[(1S)-1-propan-2-yloxyethyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95146865
2-[[5-(difluoromethyl)-4-(2-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 142784671
2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391720
2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074224
2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 56702198
2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1136420
2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 4675792

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1R)-1-methoxypropyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(1R)-1-methoxypropyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 95122986) is 2-[[5-[(1R)-1-methoxypropyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(1R)-1-methoxypropyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(1R)-1-methoxypropyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC[C@@H](OC)c1nnc(SCC(=O)O)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[(1R)-1-methoxypropyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QFLCBMOWKCIYHR-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-3-11(20-2)13-15-16-14(21-9-12(18)19)17(13)10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H,18,19)/t11-/m1/s1.
What are the key properties of 2-[[5-[(1R)-1-methoxypropyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(1R)-1-methoxypropyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 307.38 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1R)-1-methoxypropyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 95122986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).