4-chloro-N-[5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,4-triazol-3-yl]-1H-indazol-5-amine

C17H16ClFN6O — CID 139365907

IUPAC4-chloro-N-[5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,4-triazol-3-yl]-1H-indazol-5-amine
SMILESCOC1=CC=C(c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)C(F)C1
InChIInChI=1S/C17H16ClFN6O/c1-25-17(21-14-6-5-13-11(15(14)18)8-20-23-13)22-16(24-25)10-4-3-9(26-2)7-12(10)19/h3-6,8,12H,7H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyFPMBEUOCDAMPCB-UHFFFAOYSA-N
MW374.81 g/mol
LogP3.74
Rot. Bonds4

About 4-chloro-N-[5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,4-triazol-3-yl]-1H-indazol-5-amine

4-chloro-N-[5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,4-triazol-3-yl]-1H-indazol-5-amine (PubChem CID 139365907) has the molecular formula C17H16ClFN6O and a molecular weight of 374.81 g/mol. Its IUPAC name is 4-chloro-N-[5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,4-triazol-3-yl]-1H-indazol-5-amine.

Molecular Properties

Compound Name4-chloro-N-[5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,4-triazol-3-yl]-1H-indazol-5-amine
PubChem CID139365907
Molecular FormulaC17H16ClFN6O
Molecular Weight374.81 g/mol
Exact Mass374.11
IUPAC Name4-chloro-N-[5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,4-triazol-3-yl]-1H-indazol-5-amine
SMILESCOC1=CC=C(c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)C(F)C1
InChIInChI=1S/C17H16ClFN6O/c1-25-17(21-14-6-5-13-11(15(14)18)8-20-23-13)22-16(24-25)10-4-3-9(26-2)7-12(10)19/h3-6,8,12H,7H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyFPMBEUOCDAMPCB-UHFFFAOYSA-N
XLogP3.74
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,4-triazol-3-yl]-1H-indazol-5-amine?
The IUPAC name of 4-chloro-N-[5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,4-triazol-3-yl]-1H-indazol-5-amine (CID 139365907) is 4-chloro-N-[5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,4-triazol-3-yl]-1H-indazol-5-amine.
What is the SMILES notation for 4-chloro-N-[5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,4-triazol-3-yl]-1H-indazol-5-amine?
The canonical SMILES for 4-chloro-N-[5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,4-triazol-3-yl]-1H-indazol-5-amine is COC1=CC=C(c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)C(F)C1.
What is the InChIKey of 4-chloro-N-[5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,4-triazol-3-yl]-1H-indazol-5-amine?
The InChIKey is FPMBEUOCDAMPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN6O/c1-25-17(21-14-6-5-13-11(15(14)18)8-20-23-13)22-16(24-25)10-4-3-9(26-2)7-12(10)19/h3-6,8,12H,7H2,1-2H3,(H,20,23)(H,21,22,24).
What are the key properties of 4-chloro-N-[5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,4-triazol-3-yl]-1H-indazol-5-amine?
4-chloro-N-[5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,4-triazol-3-yl]-1H-indazol-5-amine has a molecular weight of 374.81 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,4-triazol-3-yl]-1H-indazol-5-amine is sourced from PubChem (CID 139365907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).