4-[5-[(3-ethylphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzonitrile

C18H15N3S — CID 123248914

IUPAC4-[5-[(3-ethylphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzonitrile
SMILESCCc1cccc(Cc2nnc(-c3ccc(C#N)cc3)s2)c1
InChIInChI=1S/C18H15N3S/c1-2-13-4-3-5-15(10-13)11-17-20-21-18(22-17)16-8-6-14(12-19)7-9-16/h3-10H,2,11H2,1H3
InChIKeyNTNPNHVONQVPTP-UHFFFAOYSA-N
MW305.41 g/mol
LogP4.23
Rot. Bonds4

About 4-[5-[(3-ethylphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzonitrile

4-[5-[(3-ethylphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzonitrile (PubChem CID 123248914) has the molecular formula C18H15N3S and a molecular weight of 305.41 g/mol. Its IUPAC name is 4-[5-[(3-ethylphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(3-ethylphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzonitrile
PubChem CID123248914
Molecular FormulaC18H15N3S
Molecular Weight305.41 g/mol
Exact Mass305.10
IUPAC Name4-[5-[(3-ethylphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzonitrile
SMILESCCc1cccc(Cc2nnc(-c3ccc(C#N)cc3)s2)c1
InChIInChI=1S/C18H15N3S/c1-2-13-4-3-5-15(10-13)11-17-20-21-18(22-17)16-8-6-14(12-19)7-9-16/h3-10H,2,11H2,1H3
InChIKeyNTNPNHVONQVPTP-UHFFFAOYSA-N
XLogP4.23
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-ethylphenyl)methyl]-5-methyl-1,3,4-thiadiazole
CID 70889353
2-chloro-5-(3-ethylphenyl)-1,3,4-thiadiazole
CID 84689498
4-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)benzonitrile
CID 22911691
3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile
CID 167877413
3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile
CID 102424941
4-ethylbenzonitrile;fluoromethane
CID 143083977
3-(3-ethylphenoxy)benzonitrile
CID 66843456
1-ethyl-3-(phenylmethyl)benzene;methylbenzene;yttrium
CID 59010786
azulene-6-carbonitrile
CID 91533837
4-(4-benzyl-2-pyridinyl)benzonitrile
CID 162708682
3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid
CID 82133268
4-[[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 162534916

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-ethylphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzonitrile?
The IUPAC name of 4-[5-[(3-ethylphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzonitrile (CID 123248914) is 4-[5-[(3-ethylphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(3-ethylphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[(3-ethylphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzonitrile is CCc1cccc(Cc2nnc(-c3ccc(C#N)cc3)s2)c1.
What is the InChIKey of 4-[5-[(3-ethylphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzonitrile?
The InChIKey is NTNPNHVONQVPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3S/c1-2-13-4-3-5-15(10-13)11-17-20-21-18(22-17)16-8-6-14(12-19)7-9-16/h3-10H,2,11H2,1H3.
What are the key properties of 4-[5-[(3-ethylphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzonitrile?
4-[5-[(3-ethylphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzonitrile has a molecular weight of 305.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-ethylphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzonitrile is sourced from PubChem (CID 123248914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).