(1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide

C19H24N4O — CID 98775630

IUPAC(1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCc1ncn[nH]1)[C@]1(Cc2ccccc2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H24N4O/c24-18(20-9-8-17-21-13-22-23-17)19(11-14-4-2-1-3-5-14)12-15-6-7-16(19)10-15/h1-5,13,15-16H,6-12H2,(H,20,24)(H,21,22,23)/t15-,16-,19+/m0/s1
InChIKeyGSXZXKFDNMJKJY-TXPKVOOTSA-N
MW324.43 g/mol
LogP2.51
Rot. Bonds6

About (1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98775630) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is (1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98775630
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name(1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCc1ncn[nH]1)[C@]1(Cc2ccccc2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H24N4O/c24-18(20-9-8-17-21-13-22-23-17)19(11-14-4-2-1-3-5-14)12-15-6-7-16(19)10-15/h1-5,13,15-16H,6-12H2,(H,20,24)(H,21,22,23)/t15-,16-,19+/m0/s1
InChIKeyGSXZXKFDNMJKJY-TXPKVOOTSA-N
XLogP2.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide
CID 98773407
(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 98220074
2-benzyl-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 71980860
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64545677
(1S,2R,4S)-2-benzyl-N-[(3R)-2-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129378328
(1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98208525
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone
CID 120655774
2-benzyl-N-[1-(1,2,4-oxadiazol-3-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 132971237
1-[2-(4-fluorophenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 127267118
1-cyano-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide
CID 80593200
N-(3-aminobutyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119498452
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64546169

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 98775630) is (1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide is O=C(NCCc1ncn[nH]1)[C@]1(Cc2ccccc2)C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is GSXZXKFDNMJKJY-TXPKVOOTSA-N. The full InChI is InChI=1S/C19H24N4O/c24-18(20-9-8-17-21-13-22-23-17)19(11-14-4-2-1-3-5-14)12-15-6-7-16(19)10-15/h1-5,13,15-16H,6-12H2,(H,20,24)(H,21,22,23)/t15-,16-,19+/m0/s1.
What are the key properties of (1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 324.43 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98775630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).