3-N-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine

C8H10ClN5S — CID 106040771

IUPAC3-N-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCCc2ccc(Cl)s2)n[nH]1
InChIInChI=1S/C8H10ClN5S/c9-6-2-1-5(15-6)3-4-11-8-12-7(10)13-14-8/h1-2H,3-4H2,(H4,10,11,12,13,14)
InChIKeyZGSOCTPZHSHUBG-UHFFFAOYSA-N
MW243.72 g/mol
LogP1.76
Rot. Bonds4

About 3-N-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 106040771) has the molecular formula C8H10ClN5S and a molecular weight of 243.72 g/mol. Its IUPAC name is 3-N-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID106040771
Molecular FormulaC8H10ClN5S
Molecular Weight243.72 g/mol
Exact Mass243.03
IUPAC Name3-N-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCCc2ccc(Cl)s2)n[nH]1
InChIInChI=1S/C8H10ClN5S/c9-6-2-1-5(15-6)3-4-11-8-12-7(10)13-14-8/h1-2H,3-4H2,(H4,10,11,12,13,14)
InChIKeyZGSOCTPZHSHUBG-UHFFFAOYSA-N
XLogP1.76
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-[2-(5-chlorothiophen-2-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine
CID 114139975
N-[2-(5-chlorothiophen-2-yl)ethyl]-4,6-dimethoxy-1,3,5-triazin-2-amine
CID 103702670
2-N-[2-(5-chlorothiophen-2-yl)ethyl]-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 106042703
2-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,3-thiazole-2,5-diamine
CID 106037262
2-chloro-4-N-[2-(5-chlorothiophen-2-yl)ethyl]pyrimidine-4,5-diamine
CID 114139324
2-[2-(5-chlorothiophen-2-yl)ethylamino]pyrimidine-4-carbonitrile
CID 106034899
4-N-[2-(5-chlorothiophen-2-yl)ethyl]benzene-1,2,4-triamine
CID 106037251
6-N-[2-(5-chlorothiophen-2-yl)ethyl]-7H-purine-2,6-diamine
CID 104623341
5-amino-6-[2-(5-chlorothiophen-2-yl)ethylamino]pyridine-2-carboxylic acid
CID 114139636
2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid
CID 106042979
N-[2-(5-chlorothiophen-2-yl)ethyl]-5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-amine
CID 114140703
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 106043835

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine (CID 106040771) is 3-N-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCCc2ccc(Cl)s2)n[nH]1.
What is the InChIKey of 3-N-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is ZGSOCTPZHSHUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5S/c9-6-2-1-5(15-6)3-4-11-8-12-7(10)13-14-8/h1-2H,3-4H2,(H4,10,11,12,13,14).
What are the key properties of 3-N-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 243.72 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 106040771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).