N-tert-butyl-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide

C20H20N6O — CID 10067077

IUPACN-tert-butyl-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide
SMILESCC(C)(C)NC(=O)c1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C20H20N6O/c1-20(2,3)23-19(27)14-6-4-5-12(9-14)17-15-10-13(18-21-11-22-26-18)7-8-16(15)24-25-17/h4-11H,1-3H3,(H,23,27)(H,24,25)(H,21,22,26)
InChIKeyTXALEHOJALGFSM-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.54
Rot. Bonds3

About N-tert-butyl-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide

N-tert-butyl-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide (PubChem CID 10067077) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is N-tert-butyl-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide
PubChem CID10067077
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC NameN-tert-butyl-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide
SMILESCC(C)(C)NC(=O)c1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C20H20N6O/c1-20(2,3)23-19(27)14-6-4-5-12(9-14)17-15-10-13(18-21-11-22-26-18)7-8-16(15)24-25-17/h4-11H,1-3H3,(H,23,27)(H,24,25)(H,21,22,26)
InChIKeyTXALEHOJALGFSM-UHFFFAOYSA-N
XLogP3.54
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide?
The IUPAC name of N-tert-butyl-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide (CID 10067077) is N-tert-butyl-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide.
What is the SMILES notation for N-tert-butyl-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide?
The canonical SMILES for N-tert-butyl-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide is CC(C)(C)NC(=O)c1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1.
What is the InChIKey of N-tert-butyl-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide?
The InChIKey is TXALEHOJALGFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c1-20(2,3)23-19(27)14-6-4-5-12(9-14)17-15-10-13(18-21-11-22-26-18)7-8-16(15)24-25-17/h4-11H,1-3H3,(H,23,27)(H,24,25)(H,21,22,26).
What are the key properties of N-tert-butyl-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide?
N-tert-butyl-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide has a molecular weight of 360.42 g/mol, XLogP of 3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide is sourced from PubChem (CID 10067077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).