2-[(4-chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine

C18H19ClN4O3 — CID 162675521

IUPAC2-[(4-chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(N)n(Cc3ccc(Cl)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C18H19ClN4O3/c1-24-14-8-12(9-15(25-2)16(14)26-3)17-21-18(20)23(22-17)10-11-4-6-13(19)7-5-11/h4-9H,10H2,1-3H3,(H2,20,21,22)
InChIKeyAPTRCGMUSYIBMM-UHFFFAOYSA-N
MW374.83 g/mol
LogP3.25
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine

2-[(4-chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine (PubChem CID 162675521) has the molecular formula C18H19ClN4O3 and a molecular weight of 374.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
PubChem CID162675521
Molecular FormulaC18H19ClN4O3
Molecular Weight374.83 g/mol
Exact Mass374.11
IUPAC Name2-[(4-chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(N)n(Cc3ccc(Cl)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C18H19ClN4O3/c1-24-14-8-12(9-15(25-2)16(14)26-3)17-21-18(20)23(22-17)10-11-4-6-13(19)7-5-11/h4-9H,10H2,1-3H3,(H2,20,21,22)
InChIKeyAPTRCGMUSYIBMM-UHFFFAOYSA-N
XLogP3.25
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine (CID 162675521) is 2-[(4-chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine is COc1cc(-c2nc(N)n(Cc3ccc(Cl)cc3)n2)cc(OC)c1OC.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
The InChIKey is APTRCGMUSYIBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3/c1-24-14-8-12(9-15(25-2)16(14)26-3)17-21-18(20)23(22-17)10-11-4-6-13(19)7-5-11/h4-9H,10H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
2-[(4-chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine has a molecular weight of 374.83 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 162675521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).