1-[(1,2,4-triazol-4-ylamino)methyl]naphthalen-2-ol

C13H12N4O — CID 1079723

IUPAC1-[(1,2,4-triazol-4-ylamino)methyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1CNn1cnnc1
InChIInChI=1S/C13H12N4O/c18-13-6-5-10-3-1-2-4-11(10)12(13)7-16-17-8-14-15-9-17/h1-6,8-9,16,18H,7H2
InChIKeyDLTYYNVEUOHNQQ-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.88
Rot. Bonds3

About 1-[(1,2,4-triazol-4-ylamino)methyl]naphthalen-2-ol

1-[(1,2,4-triazol-4-ylamino)methyl]naphthalen-2-ol (PubChem CID 1079723) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 1-[(1,2,4-triazol-4-ylamino)methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(1,2,4-triazol-4-ylamino)methyl]naphthalen-2-ol
PubChem CID1079723
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name1-[(1,2,4-triazol-4-ylamino)methyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1CNn1cnnc1
InChIInChI=1S/C13H12N4O/c18-13-6-5-10-3-1-2-4-11(10)12(13)7-16-17-8-14-15-9-17/h1-6,8-9,16,18H,7H2
InChIKeyDLTYYNVEUOHNQQ-UHFFFAOYSA-N
XLogP1.88
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-((4H-1,2,4-Triazol-4-ylimino)methyl)-2-naphthol
CID 135449594
2-Allyl-6-([1,2,4]triazol-4-ylaminomethyl)-phenol
CID 929788
4-[3-(1,2,4-Triazol-1-ylmethyl)phenyl]phenol
CID 23585512
2-[(4H-1,2,4-triazol-4-ylamino)methyl]phenol
CID 661455
4-Methyl-2-([1,2,4]triazol-4-ylaminomethyl)-phenol
CID 1079724
2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-1-ol
CID 135421634
1-[(E)-(1H-1,2,4-Triazol-3-ylimino)methyl]-2-naphthol
CID 135580901
1-(1,2,4-Triazol-4-yliminomethyl)naphthalen-2-ol
CID 581889
1-[(E)-(5-amino-4H-1,2,4-triazol-3-yl)iminomethyl]naphthalen-2-ol
CID 136252871
2-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-1-ol
CID 793679
1-[(Z)-1,2,4-triazol-4-yliminomethyl]naphthalen-2-ol
CID 135873463
1-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-2-ol
CID 613501

Frequently Asked Questions

What is the IUPAC name of 1-[(1,2,4-triazol-4-ylamino)methyl]naphthalen-2-ol?
The IUPAC name of 1-[(1,2,4-triazol-4-ylamino)methyl]naphthalen-2-ol (CID 1079723) is 1-[(1,2,4-triazol-4-ylamino)methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(1,2,4-triazol-4-ylamino)methyl]naphthalen-2-ol?
The canonical SMILES for 1-[(1,2,4-triazol-4-ylamino)methyl]naphthalen-2-ol is Oc1ccc2ccccc2c1CNn1cnnc1.
What is the InChIKey of 1-[(1,2,4-triazol-4-ylamino)methyl]naphthalen-2-ol?
The InChIKey is DLTYYNVEUOHNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c18-13-6-5-10-3-1-2-4-11(10)12(13)7-16-17-8-14-15-9-17/h1-6,8-9,16,18H,7H2.
What are the key properties of 1-[(1,2,4-triazol-4-ylamino)methyl]naphthalen-2-ol?
1-[(1,2,4-triazol-4-ylamino)methyl]naphthalen-2-ol has a molecular weight of 240.27 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,2,4-triazol-4-ylamino)methyl]naphthalen-2-ol is sourced from PubChem (CID 1079723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).