5-(4-tert-butylphenyl)-4-(3-methoxyphenyl)-N,N-dimethyl-1,2,4-triazol-3-amine

C21H26N4O — CID 10150089

IUPAC5-(4-tert-butylphenyl)-4-(3-methoxyphenyl)-N,N-dimethyl-1,2,4-triazol-3-amine
SMILESCOc1cccc(-n2c(-c3ccc(C(C)(C)C)cc3)nnc2N(C)C)c1
InChIInChI=1S/C21H26N4O/c1-21(2,3)16-12-10-15(11-13-16)19-22-23-20(24(4)5)25(19)17-8-7-9-18(14-17)26-6/h7-14H,1-6H3
InChIKeyKMHZSWOKFAORBT-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.31
Rot. Bonds4

About 5-(4-tert-butylphenyl)-4-(3-methoxyphenyl)-N,N-dimethyl-1,2,4-triazol-3-amine

5-(4-tert-butylphenyl)-4-(3-methoxyphenyl)-N,N-dimethyl-1,2,4-triazol-3-amine (PubChem CID 10150089) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-(3-methoxyphenyl)-N,N-dimethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-4-(3-methoxyphenyl)-N,N-dimethyl-1,2,4-triazol-3-amine
PubChem CID10150089
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name5-(4-tert-butylphenyl)-4-(3-methoxyphenyl)-N,N-dimethyl-1,2,4-triazol-3-amine
SMILESCOc1cccc(-n2c(-c3ccc(C(C)(C)C)cc3)nnc2N(C)C)c1
InChIInChI=1S/C21H26N4O/c1-21(2,3)16-12-10-15(11-13-16)19-22-23-20(24(4)5)25(19)17-8-7-9-18(14-17)26-6/h7-14H,1-6H3
InChIKeyKMHZSWOKFAORBT-UHFFFAOYSA-N
XLogP4.31
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-4-(3-methoxyphenyl)-N,N-dimethyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-tert-butylphenyl)-4-(3-methoxyphenyl)-N,N-dimethyl-1,2,4-triazol-3-amine (CID 10150089) is 5-(4-tert-butylphenyl)-4-(3-methoxyphenyl)-N,N-dimethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-tert-butylphenyl)-4-(3-methoxyphenyl)-N,N-dimethyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-tert-butylphenyl)-4-(3-methoxyphenyl)-N,N-dimethyl-1,2,4-triazol-3-amine is COc1cccc(-n2c(-c3ccc(C(C)(C)C)cc3)nnc2N(C)C)c1.
What is the InChIKey of 5-(4-tert-butylphenyl)-4-(3-methoxyphenyl)-N,N-dimethyl-1,2,4-triazol-3-amine?
The InChIKey is KMHZSWOKFAORBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-21(2,3)16-12-10-15(11-13-16)19-22-23-20(24(4)5)25(19)17-8-7-9-18(14-17)26-6/h7-14H,1-6H3.
What are the key properties of 5-(4-tert-butylphenyl)-4-(3-methoxyphenyl)-N,N-dimethyl-1,2,4-triazol-3-amine?
5-(4-tert-butylphenyl)-4-(3-methoxyphenyl)-N,N-dimethyl-1,2,4-triazol-3-amine has a molecular weight of 350.47 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-4-(3-methoxyphenyl)-N,N-dimethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 10150089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).