3-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide

C18H23N5O2 — CID 119776062

IUPAC3-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)C3C4CCC(C4)C3N)n2)cc1
InChIInChI=1S/C18H23N5O2/c1-25-13-6-4-10(5-7-13)17-21-14(22-23-17)9-20-18(24)15-11-2-3-12(8-11)16(15)19/h4-7,11-12,15-16H,2-3,8-9,19H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyPWDWPHCCOKABBP-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.47
Rot. Bonds5

About 3-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide

3-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 119776062) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 3-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID119776062
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name3-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)C3C4CCC(C4)C3N)n2)cc1
InChIInChI=1S/C18H23N5O2/c1-25-13-6-4-10(5-7-13)17-21-14(22-23-17)9-20-18(24)15-11-2-3-12(8-11)16(15)19/h4-7,11-12,15-16H,2-3,8-9,19H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyPWDWPHCCOKABBP-UHFFFAOYSA-N
XLogP1.47
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(1S)-1-[4-(cyclobutylmethoxy)phenyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-phenylpropanamide
CID 168269611
2-(4-methoxyphenyl)-N-{2-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]ethyl}acetamide
CID 53008584
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide
CID 42972842
N-{2-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]ethyl}-2-(trifluoromethyl)benzamide
CID 53090132
N-{2-[5-(3-Fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-3-YL]ethyl}-2,5-dimethylbenzamide
CID 53090245
N-{2-[5-(3-Fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-3-YL]ethyl}-2-(4-methylphenyl)acetamide
CID 53090246
2-(4-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 53543000
2-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 53543542
2-(3-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 53543555
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]butanamide
CID 56523534
1-[(3-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
CID 56523557
2,6-difluoro-N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 56523573

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 3-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 119776062) is 3-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 3-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 3-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is COc1ccc(-c2n[nH]c(CNC(=O)C3C4CCC(C4)C3N)n2)cc1.
What is the InChIKey of 3-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PWDWPHCCOKABBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-25-13-6-4-10(5-7-13)17-21-14(22-23-17)9-20-18(24)15-11-2-3-12(8-11)16(15)19/h4-7,11-12,15-16H,2-3,8-9,19H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of 3-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
3-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 119776062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).