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

C16H23N5O2 — CID 97287488

IUPAC(S)-(4-methoxyphenyl)-[5-(2-morpholin-4-ylethyl)-1H-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc([C@H](N)c2n[nH]c(CCN3CCOCC3)n2)cc1
InChIInChI=1S/C16H23N5O2/c1-22-13-4-2-12(3-5-13)15(17)16-18-14(19-20-16)6-7-21-8-10-23-11-9-21/h2-5,15H,6-11,17H2,1H3,(H,18,19,20)/t15-/m0/s1
InChIKeyPGJYGSIECMJSKS-HNNXBMFYSA-N
MW317.39 g/mol
LogP0.74
Rot. Bonds6

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

(S)-(4-methoxyphenyl)-[5-(2-morpholin-4-ylethyl)-1H-1,2,4-triazol-3-yl]methanamine (PubChem CID 97287488) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (S)-(4-methoxyphenyl)-[5-(2-morpholin-4-ylethyl)-1H-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name(S)-(4-methoxyphenyl)-[5-(2-morpholin-4-ylethyl)-1H-1,2,4-triazol-3-yl]methanamine
PubChem CID97287488
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name(S)-(4-methoxyphenyl)-[5-(2-morpholin-4-ylethyl)-1H-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc([C@H](N)c2n[nH]c(CCN3CCOCC3)n2)cc1
InChIInChI=1S/C16H23N5O2/c1-22-13-4-2-12(3-5-13)15(17)16-18-14(19-20-16)6-7-21-8-10-23-11-9-21/h2-5,15H,6-11,17H2,1H3,(H,18,19,20)/t15-/m0/s1
InChIKeyPGJYGSIECMJSKS-HNNXBMFYSA-N
XLogP0.74
TPSA89.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (S)-(4-methoxyphenyl)-[5-(2-morpholin-4-ylethyl)-1H-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

(R)-(4-chlorophenyl)-[5-(2-morpholin-4-ylethyl)-1H-1,2,4-triazol-3-yl]methanamine
CID 97287765
(R)-(3,4-diethoxyphenyl)-[5-(2-morpholin-4-ylethyl)-1H-1,2,4-triazol-3-yl]methanamine
CID 97288321
(R)-(4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine
CID 97287536
N-[[3-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 97287472
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
(S)-(3-ethoxy-4-methoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 97288170
N-[[3-[(S)-amino-(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-3-methoxyaniline
CID 97287085
N-[[3-[(S)-amino-(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline
CID 97287337
4-[2-[4-[1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]pyrimidin-2-yl]ethyl]morpholine
CID 66502827
4-[(4-methoxyphenyl)-morpholin-4-ylmethyl]morpholine
CID 609793
2-(4-methoxyphenyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide
CID 110316912
1-(4-methoxyphenyl)-2-methyl-2-morpholin-4-ylpropan-1-amine
CID 79051895

Frequently Asked Questions

What is the IUPAC name of (S)-(4-methoxyphenyl)-[5-(2-morpholin-4-ylethyl)-1H-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of (S)-(4-methoxyphenyl)-[5-(2-morpholin-4-ylethyl)-1H-1,2,4-triazol-3-yl]methanamine (CID 97287488) is (S)-(4-methoxyphenyl)-[5-(2-morpholin-4-ylethyl)-1H-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for (S)-(4-methoxyphenyl)-[5-(2-morpholin-4-ylethyl)-1H-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for (S)-(4-methoxyphenyl)-[5-(2-morpholin-4-ylethyl)-1H-1,2,4-triazol-3-yl]methanamine is COc1ccc([C@H](N)c2n[nH]c(CCN3CCOCC3)n2)cc1.
What is the InChIKey of (S)-(4-methoxyphenyl)-[5-(2-morpholin-4-ylethyl)-1H-1,2,4-triazol-3-yl]methanamine?
The InChIKey is PGJYGSIECMJSKS-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-22-13-4-2-12(3-5-13)15(17)16-18-14(19-20-16)6-7-21-8-10-23-11-9-21/h2-5,15H,6-11,17H2,1H3,(H,18,19,20)/t15-/m0/s1.
What are the key properties of (S)-(4-methoxyphenyl)-[5-(2-morpholin-4-ylethyl)-1H-1,2,4-triazol-3-yl]methanamine?
(S)-(4-methoxyphenyl)-[5-(2-morpholin-4-ylethyl)-1H-1,2,4-triazol-3-yl]methanamine has a molecular weight of 317.39 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-methoxyphenyl)-[5-(2-morpholin-4-ylethyl)-1H-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 97287488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).