N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-1-ethylbenzotriazole-5-carboxamide

C19H18N6OS — CID 48585600

IUPACN-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)Nc3nnc(-c4ccc(C)cc4C)s3)ccc21
InChIInChI=1S/C19H18N6OS/c1-4-25-16-8-6-13(10-15(16)21-24-25)17(26)20-19-23-22-18(27-19)14-7-5-11(2)9-12(14)3/h5-10H,4H2,1-3H3,(H,20,23,26)
InChIKeyBGRNDKDXZFNEST-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.84
Rot. Bonds4

About N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-1-ethylbenzotriazole-5-carboxamide

N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-1-ethylbenzotriazole-5-carboxamide (PubChem CID 48585600) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-1-ethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-1-ethylbenzotriazole-5-carboxamide
PubChem CID48585600
Molecular FormulaC19H18N6OS
Molecular Weight378.46 g/mol
Exact Mass378.13
IUPAC NameN-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)Nc3nnc(-c4ccc(C)cc4C)s3)ccc21
InChIInChI=1S/C19H18N6OS/c1-4-25-16-8-6-13(10-15(16)21-24-25)17(26)20-19-23-22-18(27-19)14-7-5-11(2)9-12(14)3/h5-10H,4H2,1-3H3,(H,20,23,26)
InChIKeyBGRNDKDXZFNEST-UHFFFAOYSA-N
XLogP3.84
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzotriazole-5-carboxamide
CID 31289238
1-ethyl-N-(2,4,6-trimethylphenyl)benzotriazole-5-carboxamide
CID 26085870
1-ethyl-N-(2-methoxy-5-methylphenyl)benzotriazole-5-carboxamide
CID 26709742
1-ethyl-N-(4-methyl-1H-pyrazol-5-yl)benzotriazole-5-carboxamide
CID 115630210
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-ethylbenzotriazole-5-carboxamide
CID 8780720
ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566755
1-ethyl-N-(2-ethylphenyl)benzotriazole-5-carboxamide
CID 8839386
N-(3-carbamoylphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 22110318
N-(2,5-dimethylphenyl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111478
N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 48585499
N-(4-amino-3,5-dichlorophenyl)-1-ethylbenzotriazole-5-carboxamide
CID 47014537
N-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide
CID 26499294

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-1-ethylbenzotriazole-5-carboxamide?
The IUPAC name of N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-1-ethylbenzotriazole-5-carboxamide (CID 48585600) is N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-1-ethylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-1-ethylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-1-ethylbenzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)Nc3nnc(-c4ccc(C)cc4C)s3)ccc21.
What is the InChIKey of N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-1-ethylbenzotriazole-5-carboxamide?
The InChIKey is BGRNDKDXZFNEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS/c1-4-25-16-8-6-13(10-15(16)21-24-25)17(26)20-19-23-22-18(27-19)14-7-5-11(2)9-12(14)3/h5-10H,4H2,1-3H3,(H,20,23,26).
What are the key properties of N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-1-ethylbenzotriazole-5-carboxamide?
N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-1-ethylbenzotriazole-5-carboxamide has a molecular weight of 378.46 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-1-ethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 48585600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).