4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(3-methylbutyl)-1,3-thiazol-2-amine

C16H22N6S — CID 8962564

IUPAC4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(3-methylbutyl)-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(NCCC(C)C)n2)c(C)n1-c1ncn[nH]1
InChIInChI=1S/C16H22N6S/c1-10(2)5-6-17-16-20-14(8-23-16)13-7-11(3)22(12(13)4)15-18-9-19-21-15/h7-10H,5-6H2,1-4H3,(H,17,20)(H,18,19,21)
InChIKeyIHNSHFODQHYULZ-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.79
Rot. Bonds6

About 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(3-methylbutyl)-1,3-thiazol-2-amine

4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(3-methylbutyl)-1,3-thiazol-2-amine (PubChem CID 8962564) has the molecular formula C16H22N6S and a molecular weight of 330.46 g/mol. Its IUPAC name is 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(3-methylbutyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(3-methylbutyl)-1,3-thiazol-2-amine
PubChem CID8962564
Molecular FormulaC16H22N6S
Molecular Weight330.46 g/mol
Exact Mass330.16
IUPAC Name4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(3-methylbutyl)-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(NCCC(C)C)n2)c(C)n1-c1ncn[nH]1
InChIInChI=1S/C16H22N6S/c1-10(2)5-6-17-16-20-14(8-23-16)13-7-11(3)22(12(13)4)15-18-9-19-21-15/h7-10H,5-6H2,1-4H3,(H,17,20)(H,18,19,21)
InChIKeyIHNSHFODQHYULZ-UHFFFAOYSA-N
XLogP3.79
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(3-methylbutyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(3-methylbutyl)-1,3-thiazol-2-amine (CID 8962564) is 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(3-methylbutyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(3-methylbutyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(3-methylbutyl)-1,3-thiazol-2-amine is Cc1cc(-c2csc(NCCC(C)C)n2)c(C)n1-c1ncn[nH]1.
What is the InChIKey of 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(3-methylbutyl)-1,3-thiazol-2-amine?
The InChIKey is IHNSHFODQHYULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6S/c1-10(2)5-6-17-16-20-14(8-23-16)13-7-11(3)22(12(13)4)15-18-9-19-21-15/h7-10H,5-6H2,1-4H3,(H,17,20)(H,18,19,21).
What are the key properties of 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(3-methylbutyl)-1,3-thiazol-2-amine?
4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(3-methylbutyl)-1,3-thiazol-2-amine has a molecular weight of 330.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(3-methylbutyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 8962564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).