3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine

C14H21N7 — CID 6165007

IUPAC3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
SMILESCCN(CC)c1ccc(/C=N\Nc2nnc(C)n2N)cc1
InChIInChI=1S/C14H21N7/c1-4-20(5-2)13-8-6-12(7-9-13)10-16-18-14-19-17-11(3)21(14)15/h6-10H,4-5,15H2,1-3H3,(H,18,19)/b16-10-
InChIKeyRSMPRCWNJJOTRV-YBEGLDIGSA-N
MW287.37 g/mol
LogP1.59
Rot. Bonds6

About 3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine

3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine (PubChem CID 6165007) has the molecular formula C14H21N7 and a molecular weight of 287.37 g/mol. Its IUPAC name is 3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
PubChem CID6165007
Molecular FormulaC14H21N7
Molecular Weight287.37 g/mol
Exact Mass287.19
IUPAC Name3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
SMILESCCN(CC)c1ccc(/C=N\Nc2nnc(C)n2N)cc1
InChIInChI=1S/C14H21N7/c1-4-20(5-2)13-8-6-12(7-9-13)10-16-18-14-19-17-11(3)21(14)15/h6-10H,4-5,15H2,1-3H3,(H,18,19)/b16-10-
InChIKeyRSMPRCWNJJOTRV-YBEGLDIGSA-N
XLogP1.59
TPSA84.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', '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

3-N-[[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 4615809
5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6393141
3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 22693713
2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17049258
4-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 4175355
2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 17049309
3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 54609584
3-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 3304306
4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;hydrochloride
CID 135829845
4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride
CID 136611931
4-[(E)-[[4-amino-5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]phenol
CID 135838346
3-N-[(E)-(3-bromophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 45042743

Frequently Asked Questions

What is the IUPAC name of 3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine (CID 6165007) is 3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine is CCN(CC)c1ccc(/C=N\Nc2nnc(C)n2N)cc1.
What is the InChIKey of 3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine?
The InChIKey is RSMPRCWNJJOTRV-YBEGLDIGSA-N. The full InChI is InChI=1S/C14H21N7/c1-4-20(5-2)13-8-6-12(7-9-13)10-16-18-14-19-17-11(3)21(14)15/h6-10H,4-5,15H2,1-3H3,(H,18,19)/b16-10-.
What are the key properties of 3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine?
3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine has a molecular weight of 287.37 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 6165007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).