2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol

C9H18N4O — CID 43524829

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
SMILESCCC(CO)NCc1nnc(C)n1C
InChIInChI=1S/C9H18N4O/c1-4-8(6-14)10-5-9-12-11-7(2)13(9)3/h8,10,14H,4-6H2,1-3H3
InChIKeyCPCNFRVMBIUAAH-UHFFFAOYSA-N
MW198.27 g/mol
LogP-0.02
Rot. Bonds5

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol (PubChem CID 43524829) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
PubChem CID43524829
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
SMILESCCC(CO)NCc1nnc(C)n1C
InChIInChI=1S/C9H18N4O/c1-4-8(6-14)10-5-9-12-11-7(2)13(9)3/h8,10,14H,4-6H2,1-3H3
InChIKeyCPCNFRVMBIUAAH-UHFFFAOYSA-N
XLogP-0.02
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol (CID 43524829) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol is CCC(CO)NCc1nnc(C)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol?
The InChIKey is CPCNFRVMBIUAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-4-8(6-14)10-5-9-12-11-7(2)13(9)3/h8,10,14H,4-6H2,1-3H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol has a molecular weight of 198.27 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol is sourced from PubChem (CID 43524829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).