2-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H15N5O3S — CID 118479890

IUPAC2-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(N3CCOCC3)nc2)n1
InChIInChI=1S/C13H15N5O3S/c19-11(20)8-22-13-15-12(16-17-13)9-1-2-10(14-7-9)18-3-5-21-6-4-18/h1-2,7H,3-6,8H2,(H,19,20)(H,15,16,17)
InChIKeyJFVZJJSABDNSQP-UHFFFAOYSA-N
MW321.36 g/mol
LogP0.88
Rot. Bonds5

About 2-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118479890) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118479890
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name2-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(N3CCOCC3)nc2)n1
InChIInChI=1S/C13H15N5O3S/c19-11(20)8-22-13-15-12(16-17-13)9-1-2-10(14-7-9)18-3-5-21-6-4-18/h1-2,7H,3-6,8H2,(H,19,20)(H,15,16,17)
InChIKeyJFVZJJSABDNSQP-UHFFFAOYSA-N
XLogP0.88
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610136
2-(4,6-dimorpholin-4-ylpyrimidin-2-yl)sulfanylacetic acid
CID 23993191
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8848588
2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118480029
1,2-bis(6-morpholin-4-yl-3-pyridinyl)ethane-1,2-diol
CID 118482519
3-[(6-morpholin-4-yl-3-pyridinyl)amino]-3-oxopropanoic acid
CID 62229953
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610134
4-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-pyridinyl]morpholine
CID 58507795
3-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one
CID 8879594
4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 35052035
4-(5-pyridin-4-yl-2-pyridinyl)morpholine
CID 10377044

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118479890) is 2-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2ccc(N3CCOCC3)nc2)n1.
What is the InChIKey of 2-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JFVZJJSABDNSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c19-11(20)8-22-13-15-12(16-17-13)9-1-2-10(14-7-9)18-3-5-21-6-4-18/h1-2,7H,3-6,8H2,(H,19,20)(H,15,16,17).
What are the key properties of 2-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 321.36 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118479890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).