3-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

C9H11N5OS — CID 63986291

IUPAC3-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1cccc(CSc2n[nH]c(N)n2)n1
InChIInChI=1S/C9H11N5OS/c1-15-7-4-2-3-6(11-7)5-16-9-12-8(10)13-14-9/h2-4H,5H2,1H3,(H3,10,12,13,14)
InChIKeyNSHOAQOHYDRXBA-UHFFFAOYSA-N
MW237.29 g/mol
LogP1.08
Rot. Bonds4

About 3-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

3-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 63986291) has the molecular formula C9H11N5OS and a molecular weight of 237.29 g/mol. Its IUPAC name is 3-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID63986291
Molecular FormulaC9H11N5OS
Molecular Weight237.29 g/mol
Exact Mass237.07
IUPAC Name3-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1cccc(CSc2n[nH]c(N)n2)n1
InChIInChI=1S/C9H11N5OS/c1-15-7-4-2-3-6(11-7)5-16-9-12-8(10)13-14-9/h2-4H,5H2,1H3,(H3,10,12,13,14)
InChIKeyNSHOAQOHYDRXBA-UHFFFAOYSA-N
XLogP1.08
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 63986291) is 3-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is COc1cccc(CSc2n[nH]c(N)n2)n1.
What is the InChIKey of 3-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is NSHOAQOHYDRXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5OS/c1-15-7-4-2-3-6(11-7)5-16-9-12-8(10)13-14-9/h2-4H,5H2,1H3,(H3,10,12,13,14).
What are the key properties of 3-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 237.29 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 63986291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).