methyl 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenyl]acetate

C19H17ClN6O2 — CID 139366003

IUPACmethyl 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)cc1
InChIInChI=1S/C19H17ClN6O2/c1-26-19(22-15-8-7-14-13(17(15)20)10-21-24-14)23-18(25-26)12-5-3-11(4-6-12)9-16(27)28-2/h3-8,10H,9H2,1-2H3,(H,21,24)(H,22,23,25)
InChIKeyPZIVUOMLIVNPDN-UHFFFAOYSA-N
MW396.84 g/mol
LogP3.47
Rot. Bonds5

About methyl 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenyl]acetate

methyl 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenyl]acetate (PubChem CID 139366003) has the molecular formula C19H17ClN6O2 and a molecular weight of 396.84 g/mol. Its IUPAC name is methyl 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenyl]acetate
PubChem CID139366003
Molecular FormulaC19H17ClN6O2
Molecular Weight396.84 g/mol
Exact Mass396.11
IUPAC Namemethyl 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)cc1
InChIInChI=1S/C19H17ClN6O2/c1-26-19(22-15-8-7-14-13(17(15)20)10-21-24-14)23-18(25-26)12-5-3-11(4-6-12)9-16(27)28-2/h3-8,10H,9H2,1-2H3,(H,21,24)(H,22,23,25)
InChIKeyPZIVUOMLIVNPDN-UHFFFAOYSA-N
XLogP3.47
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenyl]acetate (CID 139366003) is methyl 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)cc1.
What is the InChIKey of methyl 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenyl]acetate?
The InChIKey is PZIVUOMLIVNPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2/c1-26-19(22-15-8-7-14-13(17(15)20)10-21-24-14)23-18(25-26)12-5-3-11(4-6-12)9-16(27)28-2/h3-8,10H,9H2,1-2H3,(H,21,24)(H,22,23,25).
What are the key properties of methyl 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenyl]acetate?
methyl 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenyl]acetate has a molecular weight of 396.84 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenyl]acetate is sourced from PubChem (CID 139366003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).