N-[(5-chlorothiophen-2-yl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-amine

C11H13ClN4OS — CID 71544031

IUPACN-[(5-chlorothiophen-2-yl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-amine
SMILESClc1ccc(CNc2n[nH]c(C3CCOC3)n2)s1
InChIInChI=1S/C11H13ClN4OS/c12-9-2-1-8(18-9)5-13-11-14-10(15-16-11)7-3-4-17-6-7/h1-2,7H,3-6H2,(H2,13,14,15,16)
InChIKeyWSWGAEOGSMSZOH-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.64
Rot. Bonds4

About N-[(5-chlorothiophen-2-yl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-amine

N-[(5-chlorothiophen-2-yl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 71544031) has the molecular formula C11H13ClN4OS and a molecular weight of 284.77 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-amine
PubChem CID71544031
Molecular FormulaC11H13ClN4OS
Molecular Weight284.77 g/mol
Exact Mass284.05
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-amine
SMILESClc1ccc(CNc2n[nH]c(C3CCOC3)n2)s1
InChIInChI=1S/C11H13ClN4OS/c12-9-2-1-8(18-9)5-13-11-14-10(15-16-11)7-3-4-17-6-7/h1-2,7H,3-6H2,(H2,13,14,15,16)
InChIKeyWSWGAEOGSMSZOH-UHFFFAOYSA-N
XLogP2.64
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-amine (CID 71544031) is N-[(5-chlorothiophen-2-yl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-amine is Clc1ccc(CNc2n[nH]c(C3CCOC3)n2)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is WSWGAEOGSMSZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4OS/c12-9-2-1-8(18-9)5-13-11-14-10(15-16-11)7-3-4-17-6-7/h1-2,7H,3-6H2,(H2,13,14,15,16).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-amine?
N-[(5-chlorothiophen-2-yl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 284.77 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 71544031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).