(1S)-1-cyclopropyl-1-(2-fluoro-4-methoxyphenyl)-N-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]methanamine

C17H23FN4O — CID 164637385

IUPAC(1S)-1-cyclopropyl-1-(2-fluoro-4-methoxyphenyl)-N-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]methanamine
SMILESCOc1ccc([C@@H](NCc2nc(C(C)C)n[nH]2)C2CC2)c(F)c1
InChIInChI=1S/C17H23FN4O/c1-10(2)17-20-15(21-22-17)9-19-16(11-4-5-11)13-7-6-12(23-3)8-14(13)18/h6-8,10-11,16,19H,4-5,9H2,1-3H3,(H,20,21,22)/t16-/m0/s1
InChIKeyONXHGYGOPXKPDY-INIZCTEOSA-N
MW318.40 g/mol
LogP3.32
Rot. Bonds7

About (1S)-1-cyclopropyl-1-(2-fluoro-4-methoxyphenyl)-N-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]methanamine

(1S)-1-cyclopropyl-1-(2-fluoro-4-methoxyphenyl)-N-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]methanamine (PubChem CID 164637385) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is (1S)-1-cyclopropyl-1-(2-fluoro-4-methoxyphenyl)-N-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name(1S)-1-cyclopropyl-1-(2-fluoro-4-methoxyphenyl)-N-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]methanamine
PubChem CID164637385
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC Name(1S)-1-cyclopropyl-1-(2-fluoro-4-methoxyphenyl)-N-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]methanamine
SMILESCOc1ccc([C@@H](NCc2nc(C(C)C)n[nH]2)C2CC2)c(F)c1
InChIInChI=1S/C17H23FN4O/c1-10(2)17-20-15(21-22-17)9-19-16(11-4-5-11)13-7-6-12(23-3)8-14(13)18/h6-8,10-11,16,19H,4-5,9H2,1-3H3,(H,20,21,22)/t16-/m0/s1
InChIKeyONXHGYGOPXKPDY-INIZCTEOSA-N
XLogP3.32
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclopropyl-1-(2-fluoro-4-methoxyphenyl)-N-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]methanamine?
The IUPAC name of (1S)-1-cyclopropyl-1-(2-fluoro-4-methoxyphenyl)-N-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]methanamine (CID 164637385) is (1S)-1-cyclopropyl-1-(2-fluoro-4-methoxyphenyl)-N-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]methanamine.
What is the SMILES notation for (1S)-1-cyclopropyl-1-(2-fluoro-4-methoxyphenyl)-N-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]methanamine?
The canonical SMILES for (1S)-1-cyclopropyl-1-(2-fluoro-4-methoxyphenyl)-N-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]methanamine is COc1ccc([C@@H](NCc2nc(C(C)C)n[nH]2)C2CC2)c(F)c1.
What is the InChIKey of (1S)-1-cyclopropyl-1-(2-fluoro-4-methoxyphenyl)-N-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]methanamine?
The InChIKey is ONXHGYGOPXKPDY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23FN4O/c1-10(2)17-20-15(21-22-17)9-19-16(11-4-5-11)13-7-6-12(23-3)8-14(13)18/h6-8,10-11,16,19H,4-5,9H2,1-3H3,(H,20,21,22)/t16-/m0/s1.
What are the key properties of (1S)-1-cyclopropyl-1-(2-fluoro-4-methoxyphenyl)-N-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]methanamine?
(1S)-1-cyclopropyl-1-(2-fluoro-4-methoxyphenyl)-N-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]methanamine has a molecular weight of 318.40 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclopropyl-1-(2-fluoro-4-methoxyphenyl)-N-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]methanamine is sourced from PubChem (CID 164637385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).