2-(ethylamino)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrimidine-5-carboxamide

C11H15N7OS — CID 72893714

IUPAC2-(ethylamino)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
SMILESCCNc1ncc(C(=O)NCCSc2cn[nH]n2)cn1
InChIInChI=1S/C11H15N7OS/c1-2-12-11-14-5-8(6-15-11)10(19)13-3-4-20-9-7-16-18-17-9/h5-7H,2-4H2,1H3,(H,13,19)(H,12,14,15)(H,16,17,18)
InChIKeyZSSYXGBQFFEHFO-UHFFFAOYSA-N
MW293.36 g/mol
LogP0.55
Rot. Bonds7

About 2-(ethylamino)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrimidine-5-carboxamide

2-(ethylamino)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrimidine-5-carboxamide (PubChem CID 72893714) has the molecular formula C11H15N7OS and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-(ethylamino)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(ethylamino)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
PubChem CID72893714
Molecular FormulaC11H15N7OS
Molecular Weight293.36 g/mol
Exact Mass293.11
IUPAC Name2-(ethylamino)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
SMILESCCNc1ncc(C(=O)NCCSc2cn[nH]n2)cn1
InChIInChI=1S/C11H15N7OS/c1-2-12-11-14-5-8(6-15-11)10(19)13-3-4-20-9-7-16-18-17-9/h5-7H,2-4H2,1H3,(H,13,19)(H,12,14,15)(H,16,17,18)
InChIKeyZSSYXGBQFFEHFO-UHFFFAOYSA-N
XLogP0.55
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(ethylamino)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrimidine-5-carboxamide (CID 72893714) is 2-(ethylamino)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(ethylamino)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(ethylamino)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrimidine-5-carboxamide is CCNc1ncc(C(=O)NCCSc2cn[nH]n2)cn1.
What is the InChIKey of 2-(ethylamino)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrimidine-5-carboxamide?
The InChIKey is ZSSYXGBQFFEHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7OS/c1-2-12-11-14-5-8(6-15-11)10(19)13-3-4-20-9-7-16-18-17-9/h5-7H,2-4H2,1H3,(H,13,19)(H,12,14,15)(H,16,17,18).
What are the key properties of 2-(ethylamino)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrimidine-5-carboxamide?
2-(ethylamino)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrimidine-5-carboxamide has a molecular weight of 293.36 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 72893714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).