benzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone

C26H25N5O2S — CID 57035155

IUPACbenzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone
SMILESCCCCCOc1ccc(C2C=NN(c3ccc(C(=O)n4nnc5ccccc54)cc3)S2)cc1
InChIInChI=1S/C26H25N5O2S/c1-2-3-6-17-33-22-15-11-19(12-16-22)25-18-27-31(34-25)21-13-9-20(10-14-21)26(32)30-24-8-5-4-7-23(24)28-29-30/h4-5,7-16,18,25H,2-3,6,17H2,1H3
InChIKeyWKCHYBLJFBDHES-UHFFFAOYSA-N
MW471.59 g/mol
LogP5.88
Rot. Bonds8

About benzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone

benzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone (PubChem CID 57035155) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is benzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone
PubChem CID57035155
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Namebenzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone
SMILESCCCCCOc1ccc(C2C=NN(c3ccc(C(=O)n4nnc5ccccc54)cc3)S2)cc1
InChIInChI=1S/C26H25N5O2S/c1-2-3-6-17-33-22-15-11-19(12-16-22)25-18-27-31(34-25)21-13-9-20(10-14-21)26(32)30-24-8-5-4-7-23(24)28-29-30/h4-5,7-16,18,25H,2-3,6,17H2,1H3
InChIKeyWKCHYBLJFBDHES-UHFFFAOYSA-N
XLogP5.88
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone
CID 56996781
benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone
CID 4952668
benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone
CID 57003578
benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone
CID 4937009
benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone
CID 56988742
octadecyl benzotriazole-1-carboxylate
CID 174727674
hexyl benzotriazole-1-carboxylate
CID 67887474
(E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one
CID 67689549
benzotriazol-1-yl-[4-(diethylamino)phenyl]methanone
CID 690503
benzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 54122033
benzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
CID 4954258
1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one
CID 174374370

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone?
The IUPAC name of benzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone (CID 57035155) is benzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone.
What is the SMILES notation for benzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone?
The canonical SMILES for benzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone is CCCCCOc1ccc(C2C=NN(c3ccc(C(=O)n4nnc5ccccc54)cc3)S2)cc1.
What is the InChIKey of benzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone?
The InChIKey is WKCHYBLJFBDHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-2-3-6-17-33-22-15-11-19(12-16-22)25-18-27-31(34-25)21-13-9-20(10-14-21)26(32)30-24-8-5-4-7-23(24)28-29-30/h4-5,7-16,18,25H,2-3,6,17H2,1H3.
What are the key properties of benzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone?
benzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone has a molecular weight of 471.59 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone is sourced from PubChem (CID 57035155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).