5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1-phenyltriazol-4-ol

C17H23N5O — CID 56819486

IUPAC5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1-phenyltriazol-4-ol
SMILESOc1nnn(-c2ccccc2)c1CN1CCN(CC2CC2)CC1
InChIInChI=1S/C17H23N5O/c23-17-16(22(19-18-17)15-4-2-1-3-5-15)13-21-10-8-20(9-11-21)12-14-6-7-14/h1-5,14,23H,6-13H2
InChIKeyXTMKWRBIJKEONL-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.50
Rot. Bonds5

About 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1-phenyltriazol-4-ol

5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1-phenyltriazol-4-ol (PubChem CID 56819486) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1-phenyltriazol-4-ol.

Molecular Properties

Compound Name5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1-phenyltriazol-4-ol
PubChem CID56819486
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1-phenyltriazol-4-ol
SMILESOc1nnn(-c2ccccc2)c1CN1CCN(CC2CC2)CC1
InChIInChI=1S/C17H23N5O/c23-17-16(22(19-18-17)15-4-2-1-3-5-15)13-21-10-8-20(9-11-21)12-14-6-7-14/h1-5,14,23H,6-13H2
InChIKeyXTMKWRBIJKEONL-UHFFFAOYSA-N
XLogP1.50
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1-phenyltriazol-4-ol?
The IUPAC name of 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1-phenyltriazol-4-ol (CID 56819486) is 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1-phenyltriazol-4-ol.
What is the SMILES notation for 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1-phenyltriazol-4-ol?
The canonical SMILES for 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1-phenyltriazol-4-ol is Oc1nnn(-c2ccccc2)c1CN1CCN(CC2CC2)CC1.
What is the InChIKey of 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1-phenyltriazol-4-ol?
The InChIKey is XTMKWRBIJKEONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c23-17-16(22(19-18-17)15-4-2-1-3-5-15)13-21-10-8-20(9-11-21)12-14-6-7-14/h1-5,14,23H,6-13H2.
What are the key properties of 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1-phenyltriazol-4-ol?
5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1-phenyltriazol-4-ol has a molecular weight of 313.40 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1-phenyltriazol-4-ol is sourced from PubChem (CID 56819486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).