methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate

C21H17N5O3 — CID 58973318

IUPACmethyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
InChIInChI=1S/C21H17N5O3/c1-29-21(28)19-18(7-4-10-22-19)24-20(27)17-9-8-14(13-26-12-11-23-25-26)15-5-2-3-6-16(15)17/h2-12H,13H2,1H3,(H,24,27)
InChIKeyJANIAKSZFCVIDZ-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.91
Rot. Bonds5

About methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate

methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 58973318) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate
PubChem CID58973318
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Namemethyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
InChIInChI=1S/C21H17N5O3/c1-29-21(28)19-18(7-4-10-22-19)24-20(27)17-9-8-14(13-26-12-11-23-25-26)15-5-2-3-6-16(15)17/h2-12H,13H2,1H3,(H,24,27)
InChIKeyJANIAKSZFCVIDZ-UHFFFAOYSA-N
XLogP2.91
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate (CID 58973318) is methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate is COC(=O)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12.
What is the InChIKey of methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate?
The InChIKey is JANIAKSZFCVIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-29-21(28)19-18(7-4-10-22-19)24-20(27)17-9-8-14(13-26-12-11-23-25-26)15-5-2-3-6-16(15)17/h2-12H,13H2,1H3,(H,24,27).
What are the key properties of methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate?
methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 387.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 58973318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).