2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol

C13H19N7O — CID 3318955

IUPAC2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(C=NNc2nncn2N)c(O)c1
InChIInChI=1S/C13H19N7O/c1-3-19(4-2)11-6-5-10(12(21)7-11)8-15-17-13-18-16-9-20(13)14/h5-9,21H,3-4,14H2,1-2H3,(H,17,18)
InChIKeyHDWGFAGIYVYUCK-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.99
Rot. Bonds6

About 2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol

2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol (PubChem CID 3318955) has the molecular formula C13H19N7O and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol.

Molecular Properties

Compound Name2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol
PubChem CID3318955
Molecular FormulaC13H19N7O
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(C=NNc2nncn2N)c(O)c1
InChIInChI=1S/C13H19N7O/c1-3-19(4-2)11-6-5-10(12(21)7-11)8-15-17-13-18-16-9-20(13)14/h5-9,21H,3-4,14H2,1-2H3,(H,17,18)
InChIKeyHDWGFAGIYVYUCK-UHFFFAOYSA-N
XLogP0.99
TPSA104.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(diethylamino)-2-[[(4-methylphenyl)hydrazinylidene]methyl]phenol
CID 4646676
2-[(E)-[[amino(sulfanyl)methyl]hydrazinylidene]methyl]-5-(diethylamino)phenol
CID 142921630
3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 70617041
2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 135710875
3-N-[(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 24762015
3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 54609584
5-(diethylamino)-2-[[4-(tetrazol-1-yl)phenyl]iminomethyl]phenol
CID 135774370
4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol;dihydrochloride
CID 135810468
4-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 4296551
4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenol
CID 137089110
2-(benzotriazol-1-yl)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 136764204
2-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol
CID 136767839

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol?
The IUPAC name of 2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol (CID 3318955) is 2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol.
What is the SMILES notation for 2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol?
The canonical SMILES for 2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol is CCN(CC)c1ccc(C=NNc2nncn2N)c(O)c1.
What is the InChIKey of 2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol?
The InChIKey is HDWGFAGIYVYUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O/c1-3-19(4-2)11-6-5-10(12(21)7-11)8-15-17-13-18-16-9-20(13)14/h5-9,21H,3-4,14H2,1-2H3,(H,17,18).
What are the key properties of 2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol?
2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol has a molecular weight of 289.34 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol is sourced from PubChem (CID 3318955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).