(S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine

C17H26N4O2 — CID 97288354

IUPAC(S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine
SMILESCCOc1ccc([C@H](N)c2nc(C(C)(C)C)n[nH]2)cc1OCC
InChIInChI=1S/C17H26N4O2/c1-6-22-12-9-8-11(10-13(12)23-7-2)14(18)15-19-16(21-20-15)17(3,4)5/h8-10,14H,6-7,18H2,1-5H3,(H,19,20,21)/t14-/m0/s1
InChIKeyIMCSPXZSPWSIMS-AWEZNQCLSA-N
MW318.42 g/mol
LogP2.95
Rot. Bonds6

About (S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine

(S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine (PubChem CID 97288354) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine.

Molecular Properties

Compound Name(S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine
PubChem CID97288354
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name(S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine
SMILESCCOc1ccc([C@H](N)c2nc(C(C)(C)C)n[nH]2)cc1OCC
InChIInChI=1S/C17H26N4O2/c1-6-22-12-9-8-11(10-13(12)23-7-2)14(18)15-19-16(21-20-15)17(3,4)5/h8-10,14H,6-7,18H2,1-5H3,(H,19,20,21)/t14-/m0/s1
InChIKeyIMCSPXZSPWSIMS-AWEZNQCLSA-N
XLogP2.95
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902704
(R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine
CID 97288341
(R)-(3,4-diethoxyphenyl)-(1H-1,2,4-triazol-5-yl)methanamine
CID 97052988
(S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287695
(R)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-phenylmethanamine
CID 97287252
(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288056
(R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288001
(R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287834
(R)-(3-ethoxy-4-methoxyphenyl)-[3-(2-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288199
(R)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-diethoxyphenyl)methanamine
CID 97288373
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(3-ethoxy-4-methoxyphenyl)methanamine
CID 97288151
3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 97288152

Frequently Asked Questions

What is the IUPAC name of (S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine?
The IUPAC name of (S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine (CID 97288354) is (S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine.
What is the SMILES notation for (S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine?
The canonical SMILES for (S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine is CCOc1ccc([C@H](N)c2nc(C(C)(C)C)n[nH]2)cc1OCC.
What is the InChIKey of (S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine?
The InChIKey is IMCSPXZSPWSIMS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-6-22-12-9-8-11(10-13(12)23-7-2)14(18)15-19-16(21-20-15)17(3,4)5/h8-10,14H,6-7,18H2,1-5H3,(H,19,20,21)/t14-/m0/s1.
What are the key properties of (S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine?
(S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine has a molecular weight of 318.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine is sourced from PubChem (CID 97288354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).