1-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C28H35F2N9O2 — CID 3013031

IUPAC1-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCCCCOc1ccccc1N1CCN(CCc2nnnn2CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C28H35F2N9O2/c1-2-3-16-41-26-7-5-4-6-25(26)37-14-12-36(13-15-37)11-10-27-33-34-35-39(27)19-28(40,18-38-21-31-20-32-38)23-9-8-22(29)17-24(23)30/h4-9,17,20-21,40H,2-3,10-16,18-19H2,1H3
InChIKeyGVFQOEVRUFAXLV-UHFFFAOYSA-N
MW567.65 g/mol
LogP2.67
Rot. Bonds13

About 1-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

1-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 3013031) has the molecular formula C28H35F2N9O2 and a molecular weight of 567.65 g/mol. Its IUPAC name is 1-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID3013031
Molecular FormulaC28H35F2N9O2
Molecular Weight567.65 g/mol
Exact Mass567.29
IUPAC Name1-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCCCCOc1ccccc1N1CCN(CCc2nnnn2CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C28H35F2N9O2/c1-2-3-16-41-26-7-5-4-6-25(26)37-14-12-36(13-15-37)11-10-27-33-34-35-39(27)19-28(40,18-38-21-31-20-32-38)23-9-8-22(29)17-24(23)30/h4-9,17,20-21,40H,2-3,10-16,18-19H2,1H3
InChIKeyGVFQOEVRUFAXLV-UHFFFAOYSA-N
XLogP2.67
TPSA110.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 1-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 3013031) is 1-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is CCCCOc1ccccc1N1CCN(CCc2nnnn2CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is GVFQOEVRUFAXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N9O2/c1-2-3-16-41-26-7-5-4-6-25(26)37-14-12-36(13-15-37)11-10-27-33-34-35-39(27)19-28(40,18-38-21-31-20-32-38)23-9-8-22(29)17-24(23)30/h4-9,17,20-21,40H,2-3,10-16,18-19H2,1H3.
What are the key properties of 1-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 567.65 g/mol, XLogP of 2.67, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 3013031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).