N-butyl-5-(4-chloro-1,3-dimethylpyrazol-5-yl)-1,3,4-thiadiazol-2-amine

C11H16ClN5S — CID 4143234

IUPACN-butyl-5-(4-chloro-1,3-dimethylpyrazol-5-yl)-1,3,4-thiadiazol-2-amine
SMILESCCCCNc1nnc(-c2c(Cl)c(C)nn2C)s1
InChIInChI=1S/C11H16ClN5S/c1-4-5-6-13-11-15-14-10(18-11)9-8(12)7(2)16-17(9)3/h4-6H2,1-3H3,(H,13,15)
InChIKeyPVLAUAIVXIQIEC-UHFFFAOYSA-N
MW285.80 g/mol
LogP3.11
Rot. Bonds5

About N-butyl-5-(4-chloro-1,3-dimethylpyrazol-5-yl)-1,3,4-thiadiazol-2-amine

N-butyl-5-(4-chloro-1,3-dimethylpyrazol-5-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 4143234) has the molecular formula C11H16ClN5S and a molecular weight of 285.80 g/mol. Its IUPAC name is N-butyl-5-(4-chloro-1,3-dimethylpyrazol-5-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-butyl-5-(4-chloro-1,3-dimethylpyrazol-5-yl)-1,3,4-thiadiazol-2-amine
PubChem CID4143234
Molecular FormulaC11H16ClN5S
Molecular Weight285.80 g/mol
Exact Mass285.08
IUPAC NameN-butyl-5-(4-chloro-1,3-dimethylpyrazol-5-yl)-1,3,4-thiadiazol-2-amine
SMILESCCCCNc1nnc(-c2c(Cl)c(C)nn2C)s1
InChIInChI=1S/C11H16ClN5S/c1-4-5-6-13-11-15-14-10(18-11)9-8(12)7(2)16-17(9)3/h4-6H2,1-3H3,(H,13,15)
InChIKeyPVLAUAIVXIQIEC-UHFFFAOYSA-N
XLogP3.11
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 843702
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 5147753
5-[2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-butyl-1,3,4-thiadiazol-2-amine
CID 1767587
5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 4765202
N-[5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-isobutylamine
CID 756792
5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 842840
5-(1,5-dimethylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 4184673
5-[[[(2S)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-yl]amino]methyl]-1,3,4-thiadiazol-2-amine
CID 125446015
5-isopropyl-N-[2-(3,4,5-trimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 131952821
5-(4-Chloro-1,5-dimethylpyrazol-3-YL)-N-ethyl-1,3,4-thiadiazol-2-amine; sulfuric acid
CID 45123709
5-[[4-Chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 171315924
5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 3547029

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-(4-chloro-1,3-dimethylpyrazol-5-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-butyl-5-(4-chloro-1,3-dimethylpyrazol-5-yl)-1,3,4-thiadiazol-2-amine (CID 4143234) is N-butyl-5-(4-chloro-1,3-dimethylpyrazol-5-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-butyl-5-(4-chloro-1,3-dimethylpyrazol-5-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-butyl-5-(4-chloro-1,3-dimethylpyrazol-5-yl)-1,3,4-thiadiazol-2-amine is CCCCNc1nnc(-c2c(Cl)c(C)nn2C)s1.
What is the InChIKey of N-butyl-5-(4-chloro-1,3-dimethylpyrazol-5-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is PVLAUAIVXIQIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5S/c1-4-5-6-13-11-15-14-10(18-11)9-8(12)7(2)16-17(9)3/h4-6H2,1-3H3,(H,13,15).
What are the key properties of N-butyl-5-(4-chloro-1,3-dimethylpyrazol-5-yl)-1,3,4-thiadiazol-2-amine?
N-butyl-5-(4-chloro-1,3-dimethylpyrazol-5-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 285.80 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(4-chloro-1,3-dimethylpyrazol-5-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 4143234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).