N-ethyl-4-[1-methyl-5-[(4-prop-1-en-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide

C22H23N7O — CID 139348288

IUPACN-ethyl-4-[1-methyl-5-[(4-prop-1-en-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide
SMILESC=C(C)c1c(Nc2nc(-c3ccc(C(=O)NCC)cc3)nn2C)ccc2[nH]ncc12
InChIInChI=1S/C22H23N7O/c1-5-23-21(30)15-8-6-14(7-9-15)20-26-22(29(4)28-20)25-18-11-10-17-16(12-24-27-17)19(18)13(2)3/h6-12H,2,5H2,1,3-4H3,(H,23,30)(H,24,27)(H,25,26,28)
InChIKeyCEFJCHSPFITFJP-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.88
Rot. Bonds6

About N-ethyl-4-[1-methyl-5-[(4-prop-1-en-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide

N-ethyl-4-[1-methyl-5-[(4-prop-1-en-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide (PubChem CID 139348288) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is N-ethyl-4-[1-methyl-5-[(4-prop-1-en-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[1-methyl-5-[(4-prop-1-en-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide
PubChem CID139348288
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC NameN-ethyl-4-[1-methyl-5-[(4-prop-1-en-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide
SMILESC=C(C)c1c(Nc2nc(-c3ccc(C(=O)NCC)cc3)nn2C)ccc2[nH]ncc12
InChIInChI=1S/C22H23N7O/c1-5-23-21(30)15-8-6-14(7-9-15)20-26-22(29(4)28-20)25-18-11-10-17-16(12-24-27-17)19(18)13(2)3/h6-12H,2,5H2,1,3-4H3,(H,23,30)(H,24,27)(H,25,26,28)
InChIKeyCEFJCHSPFITFJP-UHFFFAOYSA-N
XLogP3.88
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[1-methyl-5-[(4-prop-1-en-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of N-ethyl-4-[1-methyl-5-[(4-prop-1-en-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide (CID 139348288) is N-ethyl-4-[1-methyl-5-[(4-prop-1-en-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for N-ethyl-4-[1-methyl-5-[(4-prop-1-en-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for N-ethyl-4-[1-methyl-5-[(4-prop-1-en-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide is C=C(C)c1c(Nc2nc(-c3ccc(C(=O)NCC)cc3)nn2C)ccc2[nH]ncc12.
What is the InChIKey of N-ethyl-4-[1-methyl-5-[(4-prop-1-en-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide?
The InChIKey is CEFJCHSPFITFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-5-23-21(30)15-8-6-14(7-9-15)20-26-22(29(4)28-20)25-18-11-10-17-16(12-24-27-17)19(18)13(2)3/h6-12H,2,5H2,1,3-4H3,(H,23,30)(H,24,27)(H,25,26,28).
What are the key properties of N-ethyl-4-[1-methyl-5-[(4-prop-1-en-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide?
N-ethyl-4-[1-methyl-5-[(4-prop-1-en-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide has a molecular weight of 401.47 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[1-methyl-5-[(4-prop-1-en-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 139348288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).