3-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrazin-2-amine

C9H11ClN6 — CID 80689274

IUPAC3-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrazin-2-amine
SMILESCn1cnc(CCNc2nccnc2Cl)n1
InChIInChI=1S/C9H11ClN6/c1-16-6-14-7(15-16)2-3-12-9-8(10)11-4-5-13-9/h4-6H,2-3H2,1H3,(H,12,13)
InChIKeyTVVNYIBCKOONHI-UHFFFAOYSA-N
MW238.68 g/mol
LogP0.91
Rot. Bonds4

About 3-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrazin-2-amine

3-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrazin-2-amine (PubChem CID 80689274) has the molecular formula C9H11ClN6 and a molecular weight of 238.68 g/mol. Its IUPAC name is 3-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrazin-2-amine
PubChem CID80689274
Molecular FormulaC9H11ClN6
Molecular Weight238.68 g/mol
Exact Mass238.07
IUPAC Name3-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrazin-2-amine
SMILESCn1cnc(CCNc2nccnc2Cl)n1
InChIInChI=1S/C9H11ClN6/c1-16-6-14-7(15-16)2-3-12-9-8(10)11-4-5-13-9/h4-6H,2-3H2,1H3,(H,12,13)
InChIKeyTVVNYIBCKOONHI-UHFFFAOYSA-N
XLogP0.91
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.68
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrazin-2-amine?
The IUPAC name of 3-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrazin-2-amine (CID 80689274) is 3-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrazin-2-amine.
What is the SMILES notation for 3-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrazin-2-amine?
The canonical SMILES for 3-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrazin-2-amine is Cn1cnc(CCNc2nccnc2Cl)n1.
What is the InChIKey of 3-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrazin-2-amine?
The InChIKey is TVVNYIBCKOONHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN6/c1-16-6-14-7(15-16)2-3-12-9-8(10)11-4-5-13-9/h4-6H,2-3H2,1H3,(H,12,13).
What are the key properties of 3-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrazin-2-amine?
3-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrazin-2-amine has a molecular weight of 238.68 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrazin-2-amine is sourced from PubChem (CID 80689274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).