1-[N-(2-hydroxybutyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-2-ol

C16H23N5O2S — CID 102506411

IUPAC1-[N-(2-hydroxybutyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-2-ol
SMILESCCC(O)CN(CC(O)CC)c1ccc(/N=N/c2nncs2)cc1
InChIInChI=1S/C16H23N5O2S/c1-3-14(22)9-21(10-15(23)4-2)13-7-5-12(6-8-13)18-20-16-19-17-11-24-16/h5-8,11,14-15,22-23H,3-4,9-10H2,1-2H3/b20-18+
InChIKeyBLRGGQSMPCPZRV-CZIZESTLSA-N
MW349.46 g/mol
LogP3.30
Rot. Bonds9

About 1-[N-(2-hydroxybutyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-2-ol

1-[N-(2-hydroxybutyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-2-ol (PubChem CID 102506411) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-[N-(2-hydroxybutyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-2-ol.

Molecular Properties

Compound Name1-[N-(2-hydroxybutyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-2-ol
PubChem CID102506411
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name1-[N-(2-hydroxybutyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-2-ol
SMILESCCC(O)CN(CC(O)CC)c1ccc(/N=N/c2nncs2)cc1
InChIInChI=1S/C16H23N5O2S/c1-3-14(22)9-21(10-15(23)4-2)13-7-5-12(6-8-13)18-20-16-19-17-11-24-16/h5-8,11,14-15,22-23H,3-4,9-10H2,1-2H3/b20-18+
InChIKeyBLRGGQSMPCPZRV-CZIZESTLSA-N
XLogP3.30
TPSA94.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[N-(2-hydroxyethyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]ethanol
CID 102506402
4-[N-butyl-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-1-ol
CID 102506410
3-[N-(2-carboxyethyl)-3-(methoxymethylideneamino)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]propanoic acid
CID 102394415
1-[N-(1,2-oxazol-3-ylmethyl)anilino]butan-2-ol
CID 111448240
N,N-diethyl-4-[[4-(pyridin-4-yldiazenyl)phenyl]diazenyl]aniline
CID 153313292
2-[N-(2-hydroxyethyl)-4-(1,3-thiazol-2-yldiazenyl)anilino]ethyl-trimethylazanium iodide
CID 10161719
1-(N-butylanilino)butan-2-ol
CID 63102235
(N-ethyl-4-phenyldiazenylanilino)methanol
CID 59882366
N,N-diethyl-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]aniline
CID 122360924
N,N-diethyl-4-[[4-(methylideneamino)phenyl]diazenyl]aniline
CID 140607759
4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline
CID 168747254
1-[N-[(1-cyclopropyltetrazol-5-yl)methyl]anilino]butan-2-ol
CID 110919036

Frequently Asked Questions

What is the IUPAC name of 1-[N-(2-hydroxybutyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-2-ol?
The IUPAC name of 1-[N-(2-hydroxybutyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-2-ol (CID 102506411) is 1-[N-(2-hydroxybutyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-2-ol.
What is the SMILES notation for 1-[N-(2-hydroxybutyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-2-ol?
The canonical SMILES for 1-[N-(2-hydroxybutyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-2-ol is CCC(O)CN(CC(O)CC)c1ccc(/N=N/c2nncs2)cc1.
What is the InChIKey of 1-[N-(2-hydroxybutyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-2-ol?
The InChIKey is BLRGGQSMPCPZRV-CZIZESTLSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-3-14(22)9-21(10-15(23)4-2)13-7-5-12(6-8-13)18-20-16-19-17-11-24-16/h5-8,11,14-15,22-23H,3-4,9-10H2,1-2H3/b20-18+.
What are the key properties of 1-[N-(2-hydroxybutyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-2-ol?
1-[N-(2-hydroxybutyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-2-ol has a molecular weight of 349.46 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(2-hydroxybutyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-2-ol is sourced from PubChem (CID 102506411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).