(S)-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine

C20H24N4O — CID 97287391

IUPAC(S)-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine
SMILESCOc1cccc([C@H](N)c2nc(-c3ccc(C(C)(C)C)cc3)n[nH]2)c1
InChIInChI=1S/C20H24N4O/c1-20(2,3)15-10-8-13(9-11-15)18-22-19(24-23-18)17(21)14-6-5-7-16(12-14)25-4/h5-12,17H,21H2,1-4H3,(H,22,23,24)/t17-/m0/s1
InChIKeyMBGLCINNZVUAMG-KRWDZBQOSA-N
MW336.44 g/mol
LogP3.83
Rot. Bonds4

About (S)-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine

(S)-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine (PubChem CID 97287391) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is (S)-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine.

Molecular Properties

Compound Name(S)-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine
PubChem CID97287391
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name(S)-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine
SMILESCOc1cccc([C@H](N)c2nc(-c3ccc(C(C)(C)C)cc3)n[nH]2)c1
InChIInChI=1S/C20H24N4O/c1-20(2,3)15-10-8-13(9-11-15)18-22-19(24-23-18)17(21)14-6-5-7-16(12-14)25-4/h5-12,17H,21H2,1-4H3,(H,22,23,24)/t17-/m0/s1
InChIKeyMBGLCINNZVUAMG-KRWDZBQOSA-N
XLogP3.83
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 97287378
(S)-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine
CID 97287404
4-[5-[(R)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902644
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287459
1-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82568956
(R)-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287451
(R)-(3,4-dimethoxyphenyl)-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287567
1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 62952057
(R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine
CID 97288341
(S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287695
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(3-ethoxy-4-methoxyphenyl)methanamine
CID 97288151
(R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine
CID 97287274

Frequently Asked Questions

What is the IUPAC name of (S)-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine?
The IUPAC name of (S)-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine (CID 97287391) is (S)-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine.
What is the SMILES notation for (S)-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine?
The canonical SMILES for (S)-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine is COc1cccc([C@H](N)c2nc(-c3ccc(C(C)(C)C)cc3)n[nH]2)c1.
What is the InChIKey of (S)-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine?
The InChIKey is MBGLCINNZVUAMG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N4O/c1-20(2,3)15-10-8-13(9-11-15)18-22-19(24-23-18)17(21)14-6-5-7-16(12-14)25-4/h5-12,17H,21H2,1-4H3,(H,22,23,24)/t17-/m0/s1.
What are the key properties of (S)-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine?
(S)-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine has a molecular weight of 336.44 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine is sourced from PubChem (CID 97287391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).