6-chloro-5-methoxy-N,N-bis[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine

C20H21ClN4O3 — CID 170733731

IUPAC6-chloro-5-methoxy-N,N-bis[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nnc(Cl)c(OC)n2)cc1
InChIInChI=1S/C20H21ClN4O3/c1-26-16-8-4-14(5-9-16)12-25(13-15-6-10-17(27-2)11-7-15)20-22-19(28-3)18(21)23-24-20/h4-11H,12-13H2,1-3H3
InChIKeyZCNIVRGHMFCAQH-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.76
Rot. Bonds8

About 6-chloro-5-methoxy-N,N-bis[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine

6-chloro-5-methoxy-N,N-bis[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine (PubChem CID 170733731) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 6-chloro-5-methoxy-N,N-bis[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name6-chloro-5-methoxy-N,N-bis[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine
PubChem CID170733731
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name6-chloro-5-methoxy-N,N-bis[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nnc(Cl)c(OC)n2)cc1
InChIInChI=1S/C20H21ClN4O3/c1-26-16-8-4-14(5-9-16)12-25(13-15-6-10-17(27-2)11-7-15)20-22-19(28-3)18(21)23-24-20/h4-11H,12-13H2,1-3H3
InChIKeyZCNIVRGHMFCAQH-UHFFFAOYSA-N
XLogP3.76
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-N,N-bis[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine?
The IUPAC name of 6-chloro-5-methoxy-N,N-bis[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine (CID 170733731) is 6-chloro-5-methoxy-N,N-bis[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 6-chloro-5-methoxy-N,N-bis[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 6-chloro-5-methoxy-N,N-bis[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nnc(Cl)c(OC)n2)cc1.
What is the InChIKey of 6-chloro-5-methoxy-N,N-bis[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine?
The InChIKey is ZCNIVRGHMFCAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-26-16-8-4-14(5-9-16)12-25(13-15-6-10-17(27-2)11-7-15)20-22-19(28-3)18(21)23-24-20/h4-11H,12-13H2,1-3H3.
What are the key properties of 6-chloro-5-methoxy-N,N-bis[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine?
6-chloro-5-methoxy-N,N-bis[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine has a molecular weight of 400.87 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-N,N-bis[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 170733731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).