N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide

C18H22N4O — CID 146042664

IUPACN-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1cccc(-n2cnnc2)c1
InChIInChI=1S/C18H22N4O/c23-18(19-10-15-8-7-13-3-2-6-17(13)15)14-4-1-5-16(9-14)22-11-20-21-12-22/h1,4-5,9,11-13,15,17H,2-3,6-8,10H2,(H,19,23)/t13-,15+,17-/m0/s1
InChIKeyHUUQSABQXMGKLZ-LXZKKBNFSA-N
MW310.40 g/mol
LogP2.82
Rot. Bonds4

About N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide

N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide (PubChem CID 146042664) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
PubChem CID146042664
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC NameN-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1cccc(-n2cnnc2)c1
InChIInChI=1S/C18H22N4O/c23-18(19-10-15-8-7-13-3-2-6-17(13)15)14-4-1-5-16(9-14)22-11-20-21-12-22/h1,4-5,9,11-13,15,17H,2-3,6-8,10H2,(H,19,23)/t13-,15+,17-/m0/s1
InChIKeyHUUQSABQXMGKLZ-LXZKKBNFSA-N
XLogP2.82
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide with MolForge

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Related Compounds

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CID 171325641
N-[[(2R)-4-acetylmorpholin-2-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
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CID 97188851
N-(cyclohexylmethyl)-3-(tetrazol-1-yl)benzamide
CID 42997884
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CID 125166249
1-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]benzene-1,3-dicarboxamide
CID 98155306
N-[(2R)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(1,2,4-triazol-4-yl)benzamide
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N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 146038483

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide (CID 146042664) is N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide is O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1cccc(-n2cnnc2)c1.
What is the InChIKey of N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is HUUQSABQXMGKLZ-LXZKKBNFSA-N. The full InChI is InChI=1S/C18H22N4O/c23-18(19-10-15-8-7-13-3-2-6-17(13)15)14-4-1-5-16(9-14)22-11-20-21-12-22/h1,4-5,9,11-13,15,17H,2-3,6-8,10H2,(H,19,23)/t13-,15+,17-/m0/s1.
What are the key properties of N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide?
N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 310.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 146042664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).