4-chloro-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

C12H13ClN6 — CID 95725739

IUPAC4-chloro-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
SMILESC[C@@H](Nc1cc(Cl)c2cc[nH]c2n1)c1nncn1C
InChIInChI=1S/C12H13ClN6/c1-7(12-18-15-6-19(12)2)16-10-5-9(13)8-3-4-14-11(8)17-10/h3-7H,1-2H3,(H2,14,16,17)/t7-/m1/s1
InChIKeyMOEDTDJTVWBTDT-SSDOTTSWSA-N
MW276.73 g/mol
LogP2.52
Rot. Bonds3

About 4-chloro-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

4-chloro-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine (PubChem CID 95725739) has the molecular formula C12H13ClN6 and a molecular weight of 276.73 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine.

Molecular Properties

Compound Name4-chloro-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
PubChem CID95725739
Molecular FormulaC12H13ClN6
Molecular Weight276.73 g/mol
Exact Mass276.09
IUPAC Name4-chloro-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
SMILESC[C@@H](Nc1cc(Cl)c2cc[nH]c2n1)c1nncn1C
InChIInChI=1S/C12H13ClN6/c1-7(12-18-15-6-19(12)2)16-10-5-9(13)8-3-4-14-11(8)17-10/h3-7H,1-2H3,(H2,14,16,17)/t7-/m1/s1
InChIKeyMOEDTDJTVWBTDT-SSDOTTSWSA-N
XLogP2.52
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine?
The IUPAC name of 4-chloro-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine (CID 95725739) is 4-chloro-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine.
What is the SMILES notation for 4-chloro-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine?
The canonical SMILES for 4-chloro-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine is C[C@@H](Nc1cc(Cl)c2cc[nH]c2n1)c1nncn1C.
What is the InChIKey of 4-chloro-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine?
The InChIKey is MOEDTDJTVWBTDT-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13ClN6/c1-7(12-18-15-6-19(12)2)16-10-5-9(13)8-3-4-14-11(8)17-10/h3-7H,1-2H3,(H2,14,16,17)/t7-/m1/s1.
What are the key properties of 4-chloro-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine?
4-chloro-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine has a molecular weight of 276.73 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine is sourced from PubChem (CID 95725739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).