anilino-[1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclobutyl]methanol

C20H23N5OS — CID 123153056

IUPACanilino-[1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclobutyl]methanol
SMILESCCn1c(SC2(C(O)Nc3ccccc3)CCC2)nnc1-c1cccnc1
InChIInChI=1S/C20H23N5OS/c1-2-25-17(15-8-6-13-21-14-15)23-24-19(25)27-20(11-7-12-20)18(26)22-16-9-4-3-5-10-16/h3-6,8-10,13-14,18,22,26H,2,7,11-12H2,1H3
InChIKeyBERTZGUWMBSMAC-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.81
Rot. Bonds7

About anilino-[1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclobutyl]methanol

anilino-[1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclobutyl]methanol (PubChem CID 123153056) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is anilino-[1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclobutyl]methanol.

Molecular Properties

Compound Nameanilino-[1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclobutyl]methanol
PubChem CID123153056
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Nameanilino-[1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclobutyl]methanol
SMILESCCn1c(SC2(C(O)Nc3ccccc3)CCC2)nnc1-c1cccnc1
InChIInChI=1S/C20H23N5OS/c1-2-25-17(15-8-6-13-21-14-15)23-24-19(25)27-20(11-7-12-20)18(26)22-16-9-4-3-5-10-16/h3-6,8-10,13-14,18,22,26H,2,7,11-12H2,1H3
InChIKeyBERTZGUWMBSMAC-UHFFFAOYSA-N
XLogP3.81
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of anilino-[1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclobutyl]methanol?
The IUPAC name of anilino-[1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclobutyl]methanol (CID 123153056) is anilino-[1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclobutyl]methanol.
What is the SMILES notation for anilino-[1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclobutyl]methanol?
The canonical SMILES for anilino-[1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclobutyl]methanol is CCn1c(SC2(C(O)Nc3ccccc3)CCC2)nnc1-c1cccnc1.
What is the InChIKey of anilino-[1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclobutyl]methanol?
The InChIKey is BERTZGUWMBSMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-2-25-17(15-8-6-13-21-14-15)23-24-19(25)27-20(11-7-12-20)18(26)22-16-9-4-3-5-10-16/h3-6,8-10,13-14,18,22,26H,2,7,11-12H2,1H3.
What are the key properties of anilino-[1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclobutyl]methanol?
anilino-[1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclobutyl]methanol has a molecular weight of 381.51 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for anilino-[1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclobutyl]methanol is sourced from PubChem (CID 123153056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).