N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide

C18H21N9O2S — CID 4531271

IUPACN-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCN(CC)c1ccc(C=NNC(=O)Cc2nnc(NC(=O)c3ncn[nH]3)s2)cc1
InChIInChI=1S/C18H21N9O2S/c1-3-27(4-2)13-7-5-12(6-8-13)10-20-23-14(28)9-15-24-26-18(30-15)22-17(29)16-19-11-21-25-16/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,28)(H,19,21,25)(H,22,26,29)
InChIKeyAWQTYHWASRJKRZ-UHFFFAOYSA-N
MW427.49 g/mol
LogP1.45
Rot. Bonds9

About N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide

N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 4531271) has the molecular formula C18H21N9O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID4531271
Molecular FormulaC18H21N9O2S
Molecular Weight427.49 g/mol
Exact Mass427.15
IUPAC NameN-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCN(CC)c1ccc(C=NNC(=O)Cc2nnc(NC(=O)c3ncn[nH]3)s2)cc1
InChIInChI=1S/C18H21N9O2S/c1-3-27(4-2)13-7-5-12(6-8-13)10-20-23-14(28)9-15-24-26-18(30-15)22-17(29)16-19-11-21-25-16/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,28)(H,19,21,25)(H,22,26,29)
InChIKeyAWQTYHWASRJKRZ-UHFFFAOYSA-N
XLogP1.45
TPSA141.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4031392
N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 4240661
N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 135444070
N-[5-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 6868330
4-methyl-N-[5-[2-oxo-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 6083482
2,2-dichloro-N-[5-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 6311857
N-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 5178873
N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-carboxamide
CID 136803227
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-phenylacetamide
CID 5404499
[2-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
CID 54599008
N-[5-[2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 136663460
N-[5-[2-[(2Z)-2-benzylidenehydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5440690

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide (CID 4531271) is N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide is CCN(CC)c1ccc(C=NNC(=O)Cc2nnc(NC(=O)c3ncn[nH]3)s2)cc1.
What is the InChIKey of N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is AWQTYHWASRJKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9O2S/c1-3-27(4-2)13-7-5-12(6-8-13)10-20-23-14(28)9-15-24-26-18(30-15)22-17(29)16-19-11-21-25-16/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,28)(H,19,21,25)(H,22,26,29).
What are the key properties of N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide?
N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 427.49 g/mol, XLogP of 1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 4531271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).