(S)-(3,4-dimethoxyphenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine

C14H20N4O2 — CID 97287579

IUPAC(S)-(3,4-dimethoxyphenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine
SMILESCOc1ccc([C@H](N)c2nc(C(C)C)n[nH]2)cc1OC
InChIInChI=1S/C14H20N4O2/c1-8(2)13-16-14(18-17-13)12(15)9-5-6-10(19-3)11(7-9)20-4/h5-8,12H,15H2,1-4H3,(H,16,17,18)/t12-/m0/s1
InChIKeyDUBBPRAGONAVOF-LBPRGKRZSA-N
MW276.34 g/mol
LogP1.99
Rot. Bonds5

About (S)-(3,4-dimethoxyphenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine

(S)-(3,4-dimethoxyphenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine (PubChem CID 97287579) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is (S)-(3,4-dimethoxyphenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine.

Molecular Properties

Compound Name(S)-(3,4-dimethoxyphenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine
PubChem CID97287579
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name(S)-(3,4-dimethoxyphenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine
SMILESCOc1ccc([C@H](N)c2nc(C(C)C)n[nH]2)cc1OC
InChIInChI=1S/C14H20N4O2/c1-8(2)13-16-14(18-17-13)12(15)9-5-6-10(19-3)11(7-9)20-4/h5-8,12H,15H2,1-4H3,(H,16,17,18)/t12-/m0/s1
InChIKeyDUBBPRAGONAVOF-LBPRGKRZSA-N
XLogP1.99
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-(3,4-dimethoxyphenyl)-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287567
(S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 97287717
(S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287695
(R)-(3,4-dimethoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 97287616
(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
(S)-(3-ethoxy-4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine
CID 97288230
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
(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
1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 62951873

Frequently Asked Questions

What is the IUPAC name of (S)-(3,4-dimethoxyphenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine?
The IUPAC name of (S)-(3,4-dimethoxyphenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine (CID 97287579) is (S)-(3,4-dimethoxyphenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine.
What is the SMILES notation for (S)-(3,4-dimethoxyphenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine?
The canonical SMILES for (S)-(3,4-dimethoxyphenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine is COc1ccc([C@H](N)c2nc(C(C)C)n[nH]2)cc1OC.
What is the InChIKey of (S)-(3,4-dimethoxyphenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine?
The InChIKey is DUBBPRAGONAVOF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-8(2)13-16-14(18-17-13)12(15)9-5-6-10(19-3)11(7-9)20-4/h5-8,12H,15H2,1-4H3,(H,16,17,18)/t12-/m0/s1.
What are the key properties of (S)-(3,4-dimethoxyphenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine?
(S)-(3,4-dimethoxyphenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine has a molecular weight of 276.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3,4-dimethoxyphenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine is sourced from PubChem (CID 97287579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).