N-butyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide

C14H21N5OS — CID 3235820

IUPACN-butyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCCCCNC(=O)CCSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C14H21N5OS/c1-4-5-7-15-12(20)6-8-21-14-17-13-16-10(2)9-11(3)19(13)18-14/h9H,4-8H2,1-3H3,(H,15,20)
InChIKeyYHRZONDUAGQSIG-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.14
Rot. Bonds7

About N-butyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide

N-butyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 3235820) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is N-butyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-butyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID3235820
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC NameN-butyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCCCCNC(=O)CCSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C14H21N5OS/c1-4-5-7-15-12(20)6-8-21-14-17-13-16-10(2)9-11(3)19(13)18-14/h9H,4-8H2,1-3H3,(H,15,20)
InChIKeyYHRZONDUAGQSIG-UHFFFAOYSA-N
XLogP2.14
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-butyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-butyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide (CID 3235820) is N-butyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-butyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-butyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide is CCCCNC(=O)CCSc1nc2nc(C)cc(C)n2n1.
What is the InChIKey of N-butyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is YHRZONDUAGQSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS/c1-4-5-7-15-12(20)6-8-21-14-17-13-16-10(2)9-11(3)19(13)18-14/h9H,4-8H2,1-3H3,(H,15,20).
What are the key properties of N-butyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?
N-butyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 307.42 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 3235820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).