(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine

C19H21N5O5 — CID 97288104

IUPAC(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCCOc1ccc([C@H](N)c2nc(-c3cc([N+](=O)[O-])ccc3OC)n[nH]2)cc1OC
InChIInChI=1S/C19H21N5O5/c1-4-29-15-7-5-11(9-16(15)28-3)17(20)19-21-18(22-23-19)13-10-12(24(25)26)6-8-14(13)27-2/h5-10,17H,4,20H2,1-3H3,(H,21,22,23)/t17-/m0/s1
InChIKeyTXPSULQOKRXWSY-KRWDZBQOSA-N
MW399.41 g/mol
LogP2.84
Rot. Bonds8

About (S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine

(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 97288104) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is (S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID97288104
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCCOc1ccc([C@H](N)c2nc(-c3cc([N+](=O)[O-])ccc3OC)n[nH]2)cc1OC
InChIInChI=1S/C19H21N5O5/c1-4-29-15-7-5-11(9-16(15)28-3)17(20)19-21-18(22-23-19)13-10-12(24(25)26)6-8-14(13)27-2/h5-10,17H,4,20H2,1-3H3,(H,21,22,23)/t17-/m0/s1
InChIKeyTXPSULQOKRXWSY-KRWDZBQOSA-N
XLogP2.84
TPSA138.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288056
(1R)-1-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine
CID 97288561
(S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287695
(R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288001
(R)-(3-ethoxy-4-methoxyphenyl)-[3-(2-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288199
(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
(S)-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(3-ethoxy-4-methoxyphenyl)methanamine
CID 97288142
2-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-4-nitrophenol
CID 136902679
4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902704
(S)-(4-fluorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287149
(S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287823

Frequently Asked Questions

What is the IUPAC name of (S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of (S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine (CID 97288104) is (S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for (S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for (S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine is CCOc1ccc([C@H](N)c2nc(-c3cc([N+](=O)[O-])ccc3OC)n[nH]2)cc1OC.
What is the InChIKey of (S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is TXPSULQOKRXWSY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-4-29-15-7-5-11(9-16(15)28-3)17(20)19-21-18(22-23-19)13-10-12(24(25)26)6-8-14(13)27-2/h5-10,17H,4,20H2,1-3H3,(H,21,22,23)/t17-/m0/s1.
What are the key properties of (S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 399.41 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 97288104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).