(R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine

C19H21ClN4O2 — CID 97287834

IUPAC(R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCCOc1ccc(-c2n[nH]c([C@H](N)c3ccc(Cl)cc3)n2)cc1OCC
InChIInChI=1S/C19H21ClN4O2/c1-3-25-15-10-7-13(11-16(15)26-4-2)18-22-19(24-23-18)17(21)12-5-8-14(20)9-6-12/h5-11,17H,3-4,21H2,1-2H3,(H,22,23,24)/t17-/m1/s1
InChIKeyUZHDIGATXHLWMR-QGZVFWFLSA-N
MW372.86 g/mol
LogP3.97
Rot. Bonds7

About (R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine

(R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 97287834) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is (R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name(R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID97287834
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC Name(R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCCOc1ccc(-c2n[nH]c([C@H](N)c3ccc(Cl)cc3)n2)cc1OCC
InChIInChI=1S/C19H21ClN4O2/c1-3-25-15-10-7-13(11-16(15)26-4-2)18-22-19(24-23-18)17(21)12-5-8-14(20)9-6-12/h5-11,17H,3-4,21H2,1-2H3,(H,22,23,24)/t17-/m1/s1
InChIKeyUZHDIGATXHLWMR-QGZVFWFLSA-N
XLogP3.97
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(3-ethoxy-4-methoxyphenyl)methanamine
CID 97288151
(S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287695
4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902704
(S)-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(3-ethoxy-4-methoxyphenyl)methanamine
CID 97288142
(R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288001
(R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine
CID 97288341
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine
CID 97287873
(S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287807
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287459
(S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287823
3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 97288152
(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288056

Frequently Asked Questions

What is the IUPAC name of (R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of (R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine (CID 97287834) is (R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for (R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for (R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine is CCOc1ccc(-c2n[nH]c([C@H](N)c3ccc(Cl)cc3)n2)cc1OCC.
What is the InChIKey of (R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is UZHDIGATXHLWMR-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21ClN4O2/c1-3-25-15-10-7-13(11-16(15)26-4-2)18-22-19(24-23-18)17(21)12-5-8-14(20)9-6-12/h5-11,17H,3-4,21H2,1-2H3,(H,22,23,24)/t17-/m1/s1.
What are the key properties of (R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
(R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 372.86 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 97287834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).