(1S)-N-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine

C18H20N4O — CID 95265417

IUPAC(1S)-N-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine
SMILESCOc1ccc(CN[C@@H](c2ccccc2)c2n[nH]c(C)n2)cc1
InChIInChI=1S/C18H20N4O/c1-13-20-18(22-21-13)17(15-6-4-3-5-7-15)19-12-14-8-10-16(23-2)11-9-14/h3-11,17,19H,12H2,1-2H3,(H,20,21,22)/t17-/m0/s1
InChIKeyJOTHVBSAFBSXCH-KRWDZBQOSA-N
MW308.39 g/mol
LogP3.00
Rot. Bonds6

About (1S)-N-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine

(1S)-N-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine (PubChem CID 95265417) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is (1S)-N-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine
PubChem CID95265417
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name(1S)-N-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine
SMILESCOc1ccc(CN[C@@H](c2ccccc2)c2n[nH]c(C)n2)cc1
InChIInChI=1S/C18H20N4O/c1-13-20-18(22-21-13)17(15-6-4-3-5-7-15)19-12-14-8-10-16(23-2)11-9-14/h3-11,17,19H,12H2,1-2H3,(H,20,21,22)/t17-/m0/s1
InChIKeyJOTHVBSAFBSXCH-KRWDZBQOSA-N
XLogP3.00
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-N-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine with MolForge

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Related Compounds

(1S,2S)-2-[(4-methoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 10912623
(1R)-2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-1-phenylethanamine
CID 134943527
N-[(4-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156102
1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea
CID 8618623
(1R)-N-benzyl-1-phenyl-1-pyrimidin-2-ylmethanamine
CID 86338233
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]acetamide
CID 9113461
N-[(4-methoxyphenyl)methyl]-1-phenylbuta-2,3-dien-1-amine
CID 24939019
N'-benzhydryl-N-[(4-methoxyphenyl)methyl]oxamide
CID 44902136
1-(3-methoxy-2,4-dimethylphenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
CID 126777951
(1R)-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(4-methylphenyl)-1-phenylmethanamine
CID 8640407
(2R)-2-[(4-methoxyphenyl)methylamino]-2-phenyl-N-propan-2-ylacetamide
CID 94640724
N-benzyl-2-[(4-methoxyphenyl)methylamino]-2-phenylacetamide
CID 68961679

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine?
The IUPAC name of (1S)-N-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine (CID 95265417) is (1S)-N-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine.
What is the SMILES notation for (1S)-N-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine?
The canonical SMILES for (1S)-N-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine is COc1ccc(CN[C@@H](c2ccccc2)c2n[nH]c(C)n2)cc1.
What is the InChIKey of (1S)-N-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine?
The InChIKey is JOTHVBSAFBSXCH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N4O/c1-13-20-18(22-21-13)17(15-6-4-3-5-7-15)19-12-14-8-10-16(23-2)11-9-14/h3-11,17,19H,12H2,1-2H3,(H,20,21,22)/t17-/m0/s1.
What are the key properties of (1S)-N-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine?
(1S)-N-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine has a molecular weight of 308.39 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine is sourced from PubChem (CID 95265417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).