2-[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]ethanamine

C10H16N6S — CID 55260595

IUPAC2-[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]ethanamine
SMILESCc1nc(Sc2c(CCN)c(C)nn2C)n[nH]1
InChIInChI=1S/C10H16N6S/c1-6-8(4-5-11)9(16(3)15-6)17-10-12-7(2)13-14-10/h4-5,11H2,1-3H3,(H,12,13,14)
InChIKeyISXDPXUWJQFKIJ-UHFFFAOYSA-N
MW252.35 g/mol
LogP0.81
Rot. Bonds4

About 2-[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]ethanamine

2-[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]ethanamine (PubChem CID 55260595) has the molecular formula C10H16N6S and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]ethanamine
PubChem CID55260595
Molecular FormulaC10H16N6S
Molecular Weight252.35 g/mol
Exact Mass252.12
IUPAC Name2-[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]ethanamine
SMILESCc1nc(Sc2c(CCN)c(C)nn2C)n[nH]1
InChIInChI=1S/C10H16N6S/c1-6-8(4-5-11)9(16(3)15-6)17-10-12-7(2)13-14-10/h4-5,11H2,1-3H3,(H,12,13,14)
InChIKeyISXDPXUWJQFKIJ-UHFFFAOYSA-N
XLogP0.81
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]ethanamine?
The IUPAC name of 2-[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]ethanamine (CID 55260595) is 2-[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]ethanamine?
The canonical SMILES for 2-[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]ethanamine is Cc1nc(Sc2c(CCN)c(C)nn2C)n[nH]1.
What is the InChIKey of 2-[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]ethanamine?
The InChIKey is ISXDPXUWJQFKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6S/c1-6-8(4-5-11)9(16(3)15-6)17-10-12-7(2)13-14-10/h4-5,11H2,1-3H3,(H,12,13,14).
What are the key properties of 2-[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]ethanamine?
2-[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]ethanamine has a molecular weight of 252.35 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]ethanamine is sourced from PubChem (CID 55260595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).