N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide

C19H24N4O2 — CID 97100545

IUPACN-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCO[C@H]1C[C@H](NC(=O)c2ccc(-n3cncn3)cc2C)C12CCC2
InChIInChI=1S/C19H24N4O2/c1-3-25-17-10-16(19(17)7-4-8-19)22-18(24)15-6-5-14(9-13(15)2)23-12-20-11-21-23/h5-6,9,11-12,16-17H,3-4,7-8,10H2,1-2H3,(H,22,24)/t16-,17-/m0/s1
InChIKeyWKALROJEYDWWJR-IRXDYDNUSA-N
MW340.43 g/mol
LogP2.65
Rot. Bonds5

About N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide

N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 97100545) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID97100545
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC NameN-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCO[C@H]1C[C@H](NC(=O)c2ccc(-n3cncn3)cc2C)C12CCC2
InChIInChI=1S/C19H24N4O2/c1-3-25-17-10-16(19(17)7-4-8-19)22-18(24)15-6-5-14(9-13(15)2)23-12-20-11-21-23/h5-6,9,11-12,16-17H,3-4,7-8,10H2,1-2H3,(H,22,24)/t16-,17-/m0/s1
InChIKeyWKALROJEYDWWJR-IRXDYDNUSA-N
XLogP2.65
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide (CID 97100545) is N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide is CCO[C@H]1C[C@H](NC(=O)c2ccc(-n3cncn3)cc2C)C12CCC2.
What is the InChIKey of N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is WKALROJEYDWWJR-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-3-25-17-10-16(19(17)7-4-8-19)22-18(24)15-6-5-14(9-13(15)2)23-12-20-11-21-23/h5-6,9,11-12,16-17H,3-4,7-8,10H2,1-2H3,(H,22,24)/t16-,17-/m0/s1.
What are the key properties of N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide?
N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 340.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 97100545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).