N-butyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]-4-(3H-pyrazol-5-ylmethoxy)benzamide

C23H29N9O4 — CID 118581589

IUPACN-butyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]-4-(3H-pyrazol-5-ylmethoxy)benzamide
SMILESCCCCNC(=O)c1cc(OCc2cn(C)nn2)c(OCC2=CCN=N2)c(OCc2cn(C)nn2)c1
InChIInChI=1S/C23H29N9O4/c1-4-5-7-24-23(33)16-9-20(34-14-18-11-31(2)29-27-18)22(36-13-17-6-8-25-26-17)21(10-16)35-15-19-12-32(3)30-28-19/h6,9-12H,4-5,7-8,13-15H2,1-3H3,(H,24,33)
InChIKeyWTSZRULOPCEQTA-UHFFFAOYSA-N
MW495.54 g/mol
LogP2.36
Rot. Bonds13

About N-butyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]-4-(3H-pyrazol-5-ylmethoxy)benzamide

N-butyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]-4-(3H-pyrazol-5-ylmethoxy)benzamide (PubChem CID 118581589) has the molecular formula C23H29N9O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is N-butyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]-4-(3H-pyrazol-5-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-butyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]-4-(3H-pyrazol-5-ylmethoxy)benzamide
PubChem CID118581589
Molecular FormulaC23H29N9O4
Molecular Weight495.54 g/mol
Exact Mass495.23
IUPAC NameN-butyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]-4-(3H-pyrazol-5-ylmethoxy)benzamide
SMILESCCCCNC(=O)c1cc(OCc2cn(C)nn2)c(OCC2=CCN=N2)c(OCc2cn(C)nn2)c1
InChIInChI=1S/C23H29N9O4/c1-4-5-7-24-23(33)16-9-20(34-14-18-11-31(2)29-27-18)22(36-13-17-6-8-25-26-17)21(10-16)35-15-19-12-32(3)30-28-19/h6,9-12H,4-5,7-8,13-15H2,1-3H3,(H,24,33)
InChIKeyWTSZRULOPCEQTA-UHFFFAOYSA-N
XLogP2.36
TPSA142.93 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-butyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]-4-(3H-pyrazol-5-ylmethoxy)benzamide?
The IUPAC name of N-butyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]-4-(3H-pyrazol-5-ylmethoxy)benzamide (CID 118581589) is N-butyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]-4-(3H-pyrazol-5-ylmethoxy)benzamide.
What is the SMILES notation for N-butyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]-4-(3H-pyrazol-5-ylmethoxy)benzamide?
The canonical SMILES for N-butyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]-4-(3H-pyrazol-5-ylmethoxy)benzamide is CCCCNC(=O)c1cc(OCc2cn(C)nn2)c(OCC2=CCN=N2)c(OCc2cn(C)nn2)c1.
What is the InChIKey of N-butyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]-4-(3H-pyrazol-5-ylmethoxy)benzamide?
The InChIKey is WTSZRULOPCEQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O4/c1-4-5-7-24-23(33)16-9-20(34-14-18-11-31(2)29-27-18)22(36-13-17-6-8-25-26-17)21(10-16)35-15-19-12-32(3)30-28-19/h6,9-12H,4-5,7-8,13-15H2,1-3H3,(H,24,33).
What are the key properties of N-butyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]-4-(3H-pyrazol-5-ylmethoxy)benzamide?
N-butyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]-4-(3H-pyrazol-5-ylmethoxy)benzamide has a molecular weight of 495.54 g/mol, XLogP of 2.36, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]-4-(3H-pyrazol-5-ylmethoxy)benzamide is sourced from PubChem (CID 118581589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).