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

C12H16ClN5 — CID 56855843

IUPAC3-chloro-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine
SMILESCC(Nc1ncccc1Cl)c1nncn1C(C)C
InChIInChI=1S/C12H16ClN5/c1-8(2)18-7-15-17-12(18)9(3)16-11-10(13)5-4-6-14-11/h4-9H,1-3H3,(H,14,16)
InChIKeySQKOGKFLJJNALX-UHFFFAOYSA-N
MW265.75 g/mol
LogP3.08
Rot. Bonds4

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

3-chloro-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine (PubChem CID 56855843) has the molecular formula C12H16ClN5 and a molecular weight of 265.75 g/mol. Its IUPAC name is 3-chloro-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine.

Molecular Properties

Compound Name3-chloro-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine
PubChem CID56855843
Molecular FormulaC12H16ClN5
Molecular Weight265.75 g/mol
Exact Mass265.11
IUPAC Name3-chloro-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine
SMILESCC(Nc1ncccc1Cl)c1nncn1C(C)C
InChIInChI=1S/C12H16ClN5/c1-8(2)18-7-15-17-12(18)9(3)16-11-10(13)5-4-6-14-11/h4-9H,1-3H3,(H,14,16)
InChIKeySQKOGKFLJJNALX-UHFFFAOYSA-N
XLogP3.08
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.75
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine?
The IUPAC name of 3-chloro-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine (CID 56855843) is 3-chloro-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine.
What is the SMILES notation for 3-chloro-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine?
The canonical SMILES for 3-chloro-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine is CC(Nc1ncccc1Cl)c1nncn1C(C)C.
What is the InChIKey of 3-chloro-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine?
The InChIKey is SQKOGKFLJJNALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5/c1-8(2)18-7-15-17-12(18)9(3)16-11-10(13)5-4-6-14-11/h4-9H,1-3H3,(H,14,16).
What are the key properties of 3-chloro-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine?
3-chloro-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine has a molecular weight of 265.75 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine is sourced from PubChem (CID 56855843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).