N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyltriazole-4-carboxamide

C14H16N4O2 — CID 91626515

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)NCC2Cc3ccccc3CO2)nn1
InChIInChI=1S/C14H16N4O2/c1-18-8-13(16-17-18)14(19)15-7-12-6-10-4-2-3-5-11(10)9-20-12/h2-5,8,12H,6-7,9H2,1H3,(H,15,19)
InChIKeyNVYLTRZWEWYDCQ-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.69
Rot. Bonds3

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyltriazole-4-carboxamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyltriazole-4-carboxamide (PubChem CID 91626515) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyltriazole-4-carboxamide
PubChem CID91626515
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)NCC2Cc3ccccc3CO2)nn1
InChIInChI=1S/C14H16N4O2/c1-18-8-13(16-17-18)14(19)15-7-12-6-10-4-2-3-5-11(10)9-20-12/h2-5,8,12H,6-7,9H2,1H3,(H,15,19)
InChIKeyNVYLTRZWEWYDCQ-UHFFFAOYSA-N
XLogP0.69
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyltriazole-4-carboxamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyltriazole-4-carboxamide (CID 91626515) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyltriazole-4-carboxamide is Cn1cc(C(=O)NCC2Cc3ccccc3CO2)nn1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyltriazole-4-carboxamide?
The InChIKey is NVYLTRZWEWYDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-18-8-13(16-17-18)14(19)15-7-12-6-10-4-2-3-5-11(10)9-20-12/h2-5,8,12H,6-7,9H2,1H3,(H,15,19).
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyltriazole-4-carboxamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyltriazole-4-carboxamide has a molecular weight of 272.31 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 91626515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).