8-(aminomethyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C20H22N6O — CID 166363008

IUPAC8-(aminomethyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESNCC1CCCc2ccc(C(=O)NCc3nc(-c4ccncc4)n[nH]3)cc21
InChIInChI=1S/C20H22N6O/c21-11-16-3-1-2-13-4-5-15(10-17(13)16)20(27)23-12-18-24-19(26-25-18)14-6-8-22-9-7-14/h4-10,16H,1-3,11-12,21H2,(H,23,27)(H,24,25,26)
InChIKeyBJDUTFXTSUMFKJ-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.18
Rot. Bonds5

About 8-(aminomethyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

8-(aminomethyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 166363008) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 8-(aminomethyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name8-(aminomethyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
PubChem CID166363008
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name8-(aminomethyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESNCC1CCCc2ccc(C(=O)NCc3nc(-c4ccncc4)n[nH]3)cc21
InChIInChI=1S/C20H22N6O/c21-11-16-3-1-2-13-4-5-15(10-17(13)16)20(27)23-12-18-24-19(26-25-18)14-6-8-22-9-7-14/h4-10,16H,1-3,11-12,21H2,(H,23,27)(H,24,25,26)
InChIKeyBJDUTFXTSUMFKJ-UHFFFAOYSA-N
XLogP2.18
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 82569633
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 56524427
8-(aminomethyl)-N-[(1-methylimidazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 138011472
1-(4-aminocyclohexyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide
CID 70786329
5-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazine-2-carboxamide
CID 46958783
3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 117074450
N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazole-2-carboxamide
CID 25106890
trans-(1S,3S)-3-hydroxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide
CID 91776859
1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide
CID 72912956
3-(furan-2-yl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 91773049
5-(5-methylthiophen-2-yl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-3-carboxamide
CID 70788775
N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 167304675

Frequently Asked Questions

What is the IUPAC name of 8-(aminomethyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of 8-(aminomethyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 166363008) is 8-(aminomethyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for 8-(aminomethyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for 8-(aminomethyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is NCC1CCCc2ccc(C(=O)NCc3nc(-c4ccncc4)n[nH]3)cc21.
What is the InChIKey of 8-(aminomethyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The InChIKey is BJDUTFXTSUMFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c21-11-16-3-1-2-13-4-5-15(10-17(13)16)20(27)23-12-18-24-19(26-25-18)14-6-8-22-9-7-14/h4-10,16H,1-3,11-12,21H2,(H,23,27)(H,24,25,26).
What are the key properties of 8-(aminomethyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
8-(aminomethyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 362.44 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(aminomethyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 166363008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).