[3-(dimethylamino)phenyl]methyl 2-(1,2,4-triazol-1-yl)pyridine-4-carboxylate

C17H17N5O2 — CID 154749121

IUPAC[3-(dimethylamino)phenyl]methyl 2-(1,2,4-triazol-1-yl)pyridine-4-carboxylate
SMILESCN(C)c1cccc(COC(=O)c2ccnc(-n3cncn3)c2)c1
InChIInChI=1S/C17H17N5O2/c1-21(2)15-5-3-4-13(8-15)10-24-17(23)14-6-7-19-16(9-14)22-12-18-11-20-22/h3-9,11-12H,10H2,1-2H3
InChIKeyCLOYKYKEDZKKIO-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.09
Rot. Bonds5

About [3-(dimethylamino)phenyl]methyl 2-(1,2,4-triazol-1-yl)pyridine-4-carboxylate

[3-(dimethylamino)phenyl]methyl 2-(1,2,4-triazol-1-yl)pyridine-4-carboxylate (PubChem CID 154749121) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl]methyl 2-(1,2,4-triazol-1-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl]methyl 2-(1,2,4-triazol-1-yl)pyridine-4-carboxylate
PubChem CID154749121
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name[3-(dimethylamino)phenyl]methyl 2-(1,2,4-triazol-1-yl)pyridine-4-carboxylate
SMILESCN(C)c1cccc(COC(=O)c2ccnc(-n3cncn3)c2)c1
InChIInChI=1S/C17H17N5O2/c1-21(2)15-5-3-4-13(8-15)10-24-17(23)14-6-7-19-16(9-14)22-12-18-11-20-22/h3-9,11-12H,10H2,1-2H3
InChIKeyCLOYKYKEDZKKIO-UHFFFAOYSA-N
XLogP2.09
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3-methylphenyl)ethyl]-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 51102624
[3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate
CID 75496743
N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 51087901
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 94800245
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 75479462
[2-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl pyridine-3-carboxylate
CID 75384154
N-(1-hydroxy-3-phenylpropan-2-yl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 109388013
N-(1-naphthalen-1-ylethyl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 51087859
2-(1,2,4-triazol-1-yl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 51091803
N-[3-(pyrimidin-2-ylamino)propyl]-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 51091827
[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 99816943
4-(chloromethyl)-2-(1,2,4-triazol-1-yl)pyridine
CID 61257447

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl]methyl 2-(1,2,4-triazol-1-yl)pyridine-4-carboxylate?
The IUPAC name of [3-(dimethylamino)phenyl]methyl 2-(1,2,4-triazol-1-yl)pyridine-4-carboxylate (CID 154749121) is [3-(dimethylamino)phenyl]methyl 2-(1,2,4-triazol-1-yl)pyridine-4-carboxylate.
What is the SMILES notation for [3-(dimethylamino)phenyl]methyl 2-(1,2,4-triazol-1-yl)pyridine-4-carboxylate?
The canonical SMILES for [3-(dimethylamino)phenyl]methyl 2-(1,2,4-triazol-1-yl)pyridine-4-carboxylate is CN(C)c1cccc(COC(=O)c2ccnc(-n3cncn3)c2)c1.
What is the InChIKey of [3-(dimethylamino)phenyl]methyl 2-(1,2,4-triazol-1-yl)pyridine-4-carboxylate?
The InChIKey is CLOYKYKEDZKKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-21(2)15-5-3-4-13(8-15)10-24-17(23)14-6-7-19-16(9-14)22-12-18-11-20-22/h3-9,11-12H,10H2,1-2H3.
What are the key properties of [3-(dimethylamino)phenyl]methyl 2-(1,2,4-triazol-1-yl)pyridine-4-carboxylate?
[3-(dimethylamino)phenyl]methyl 2-(1,2,4-triazol-1-yl)pyridine-4-carboxylate has a molecular weight of 323.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl]methyl 2-(1,2,4-triazol-1-yl)pyridine-4-carboxylate is sourced from PubChem (CID 154749121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).