N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine

C15H25N5S — CID 46987203

IUPACN'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
SMILESCCn1ncnc1CN(CCN(C)C)Cc1ccc(C)s1
InChIInChI=1S/C15H25N5S/c1-5-20-15(16-12-17-20)11-19(9-8-18(3)4)10-14-7-6-13(2)21-14/h6-7,12H,5,8-11H2,1-4H3
InChIKeyIADOXBRSHQRKFA-UHFFFAOYSA-N
MW307.47 g/mol
LogP2.23
Rot. Bonds8

About N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine

N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine (PubChem CID 46987203) has the molecular formula C15H25N5S and a molecular weight of 307.47 g/mol. Its IUPAC name is N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
PubChem CID46987203
Molecular FormulaC15H25N5S
Molecular Weight307.47 g/mol
Exact Mass307.18
IUPAC NameN'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
SMILESCCn1ncnc1CN(CCN(C)C)Cc1ccc(C)s1
InChIInChI=1S/C15H25N5S/c1-5-20-15(16-12-17-20)11-19(9-8-18(3)4)10-14-7-6-13(2)21-14/h6-7,12H,5,8-11H2,1-4H3
InChIKeyIADOXBRSHQRKFA-UHFFFAOYSA-N
XLogP2.23
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.47
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine (CID 46987203) is N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine is CCn1ncnc1CN(CCN(C)C)Cc1ccc(C)s1.
What is the InChIKey of N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine?
The InChIKey is IADOXBRSHQRKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5S/c1-5-20-15(16-12-17-20)11-19(9-8-18(3)4)10-14-7-6-13(2)21-14/h6-7,12H,5,8-11H2,1-4H3.
What are the key properties of N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine?
N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine has a molecular weight of 307.47 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 46987203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).