N-methyl-N-[2-[2-(1-methylpyrazol-4-yl)-5-(6-phenoxy-3-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-phenoxypropan-1-amine

C29H31N7O2 — CID 167911787

IUPACN-methyl-N-[2-[2-(1-methylpyrazol-4-yl)-5-(6-phenoxy-3-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-phenoxypropan-1-amine
SMILESCN(CCCOc1ccccc1)CCc1nc(-c2ccc(Oc3ccccc3)nc2)nn1-c1cnn(C)c1
InChIInChI=1S/C29H31N7O2/c1-34(17-9-19-37-25-10-5-3-6-11-25)18-16-27-32-29(33-36(27)24-21-31-35(2)22-24)23-14-15-28(30-20-23)38-26-12-7-4-8-13-26/h3-8,10-15,20-22H,9,16-19H2,1-2H3
InChIKeyDDWPWPBOHCRJFD-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.80
Rot. Bonds12

About N-methyl-N-[2-[2-(1-methylpyrazol-4-yl)-5-(6-phenoxy-3-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-phenoxypropan-1-amine

N-methyl-N-[2-[2-(1-methylpyrazol-4-yl)-5-(6-phenoxy-3-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-phenoxypropan-1-amine (PubChem CID 167911787) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-methyl-N-[2-[2-(1-methylpyrazol-4-yl)-5-(6-phenoxy-3-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-phenoxypropan-1-amine.

Molecular Properties

Compound NameN-methyl-N-[2-[2-(1-methylpyrazol-4-yl)-5-(6-phenoxy-3-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-phenoxypropan-1-amine
PubChem CID167911787
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC NameN-methyl-N-[2-[2-(1-methylpyrazol-4-yl)-5-(6-phenoxy-3-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-phenoxypropan-1-amine
SMILESCN(CCCOc1ccccc1)CCc1nc(-c2ccc(Oc3ccccc3)nc2)nn1-c1cnn(C)c1
InChIInChI=1S/C29H31N7O2/c1-34(17-9-19-37-25-10-5-3-6-11-25)18-16-27-32-29(33-36(27)24-21-31-35(2)22-24)23-14-15-28(30-20-23)38-26-12-7-4-8-13-26/h3-8,10-15,20-22H,9,16-19H2,1-2H3
InChIKeyDDWPWPBOHCRJFD-UHFFFAOYSA-N
XLogP4.80
TPSA83.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[2-(1-methylpyrazol-4-yl)-5-(6-phenoxy-3-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-phenoxypropan-1-amine?
The IUPAC name of N-methyl-N-[2-[2-(1-methylpyrazol-4-yl)-5-(6-phenoxy-3-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-phenoxypropan-1-amine (CID 167911787) is N-methyl-N-[2-[2-(1-methylpyrazol-4-yl)-5-(6-phenoxy-3-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-phenoxypropan-1-amine.
What is the SMILES notation for N-methyl-N-[2-[2-(1-methylpyrazol-4-yl)-5-(6-phenoxy-3-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-phenoxypropan-1-amine?
The canonical SMILES for N-methyl-N-[2-[2-(1-methylpyrazol-4-yl)-5-(6-phenoxy-3-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-phenoxypropan-1-amine is CN(CCCOc1ccccc1)CCc1nc(-c2ccc(Oc3ccccc3)nc2)nn1-c1cnn(C)c1.
What is the InChIKey of N-methyl-N-[2-[2-(1-methylpyrazol-4-yl)-5-(6-phenoxy-3-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-phenoxypropan-1-amine?
The InChIKey is DDWPWPBOHCRJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-34(17-9-19-37-25-10-5-3-6-11-25)18-16-27-32-29(33-36(27)24-21-31-35(2)22-24)23-14-15-28(30-20-23)38-26-12-7-4-8-13-26/h3-8,10-15,20-22H,9,16-19H2,1-2H3.
What are the key properties of N-methyl-N-[2-[2-(1-methylpyrazol-4-yl)-5-(6-phenoxy-3-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-phenoxypropan-1-amine?
N-methyl-N-[2-[2-(1-methylpyrazol-4-yl)-5-(6-phenoxy-3-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-phenoxypropan-1-amine has a molecular weight of 509.61 g/mol, XLogP of 4.80, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[2-(1-methylpyrazol-4-yl)-5-(6-phenoxy-3-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-phenoxypropan-1-amine is sourced from PubChem (CID 167911787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).