2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-chloro-1,3-thiazole

C9H11ClN4S2 — CID 18707551

IUPAC2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-chloro-1,3-thiazole
SMILESCCCCc1ncn(Sc2ncc(Cl)s2)n1
InChIInChI=1S/C9H11ClN4S2/c1-2-3-4-8-12-6-14(13-8)16-9-11-5-7(10)15-9/h5-6H,2-4H2,1H3
InChIKeyUXOAXNWQEYPAAW-UHFFFAOYSA-N
MW274.80 g/mol
LogP3.29
Rot. Bonds5

About 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-chloro-1,3-thiazole

2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-chloro-1,3-thiazole (PubChem CID 18707551) has the molecular formula C9H11ClN4S2 and a molecular weight of 274.80 g/mol. Its IUPAC name is 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-chloro-1,3-thiazole.

Molecular Properties

Compound Name2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-chloro-1,3-thiazole
PubChem CID18707551
Molecular FormulaC9H11ClN4S2
Molecular Weight274.80 g/mol
Exact Mass274.01
IUPAC Name2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-chloro-1,3-thiazole
SMILESCCCCc1ncn(Sc2ncc(Cl)s2)n1
InChIInChI=1S/C9H11ClN4S2/c1-2-3-4-8-12-6-14(13-8)16-9-11-5-7(10)15-9/h5-6H,2-4H2,1H3
InChIKeyUXOAXNWQEYPAAW-UHFFFAOYSA-N
XLogP3.29
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.80
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-chloro-1,3-thiazole?
The IUPAC name of 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-chloro-1,3-thiazole (CID 18707551) is 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-chloro-1,3-thiazole.
What is the SMILES notation for 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-chloro-1,3-thiazole?
The canonical SMILES for 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-chloro-1,3-thiazole is CCCCc1ncn(Sc2ncc(Cl)s2)n1.
What is the InChIKey of 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-chloro-1,3-thiazole?
The InChIKey is UXOAXNWQEYPAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4S2/c1-2-3-4-8-12-6-14(13-8)16-9-11-5-7(10)15-9/h5-6H,2-4H2,1H3.
What are the key properties of 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-chloro-1,3-thiazole?
2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-chloro-1,3-thiazole has a molecular weight of 274.80 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-chloro-1,3-thiazole is sourced from PubChem (CID 18707551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).