1-[4-[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butan-2-yl]-4-methylpiperazine

C19H29N5O — CID 72905867

IUPAC1-[4-[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butan-2-yl]-4-methylpiperazine
SMILESCOc1cccc(Cn2ncnc2CCC(C)N2CCN(C)CC2)c1
InChIInChI=1S/C19H29N5O/c1-16(23-11-9-22(2)10-12-23)7-8-19-20-15-21-24(19)14-17-5-4-6-18(13-17)25-3/h4-6,13,15-16H,7-12,14H2,1-3H3
InChIKeyDPDSGBWLVDKPHS-UHFFFAOYSA-N
MW343.48 g/mol
LogP1.90
Rot. Bonds7

About 1-[4-[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butan-2-yl]-4-methylpiperazine

1-[4-[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butan-2-yl]-4-methylpiperazine (PubChem CID 72905867) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-[4-[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butan-2-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butan-2-yl]-4-methylpiperazine
PubChem CID72905867
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name1-[4-[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butan-2-yl]-4-methylpiperazine
SMILESCOc1cccc(Cn2ncnc2CCC(C)N2CCN(C)CC2)c1
InChIInChI=1S/C19H29N5O/c1-16(23-11-9-22(2)10-12-23)7-8-19-20-15-21-24(19)14-17-5-4-6-18(13-17)25-3/h4-6,13,15-16H,7-12,14H2,1-3H3
InChIKeyDPDSGBWLVDKPHS-UHFFFAOYSA-N
XLogP1.90
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butan-2-yl]-4-methylpiperazine?
The IUPAC name of 1-[4-[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butan-2-yl]-4-methylpiperazine (CID 72905867) is 1-[4-[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butan-2-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butan-2-yl]-4-methylpiperazine?
The canonical SMILES for 1-[4-[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butan-2-yl]-4-methylpiperazine is COc1cccc(Cn2ncnc2CCC(C)N2CCN(C)CC2)c1.
What is the InChIKey of 1-[4-[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butan-2-yl]-4-methylpiperazine?
The InChIKey is DPDSGBWLVDKPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-16(23-11-9-22(2)10-12-23)7-8-19-20-15-21-24(19)14-17-5-4-6-18(13-17)25-3/h4-6,13,15-16H,7-12,14H2,1-3H3.
What are the key properties of 1-[4-[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butan-2-yl]-4-methylpiperazine?
1-[4-[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butan-2-yl]-4-methylpiperazine has a molecular weight of 343.48 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butan-2-yl]-4-methylpiperazine is sourced from PubChem (CID 72905867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).