4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine

C7H14N4S — CID 64626134

IUPAC4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
SMILESCc1nc(SCCC(C)N)n[nH]1
InChIInChI=1S/C7H14N4S/c1-5(8)3-4-12-7-9-6(2)10-11-7/h5H,3-4,8H2,1-2H3,(H,9,10,11)
InChIKeyHEPLRACQKXDHKF-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.94
Rot. Bonds4

About 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine

4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine (PubChem CID 64626134) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine.

Molecular Properties

Compound Name4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
PubChem CID64626134
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Name4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
SMILESCc1nc(SCCC(C)N)n[nH]1
InChIInChI=1S/C7H14N4S/c1-5(8)3-4-12-7-9-6(2)10-11-7/h5H,3-4,8H2,1-2H3,(H,9,10,11)
InChIKeyHEPLRACQKXDHKF-UHFFFAOYSA-N
XLogP0.94
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine?
The IUPAC name of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine (CID 64626134) is 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine.
What is the SMILES notation for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine?
The canonical SMILES for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine is Cc1nc(SCCC(C)N)n[nH]1.
What is the InChIKey of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine?
The InChIKey is HEPLRACQKXDHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-5(8)3-4-12-7-9-6(2)10-11-7/h5H,3-4,8H2,1-2H3,(H,9,10,11).
What are the key properties of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine?
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine has a molecular weight of 186.28 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine is sourced from PubChem (CID 64626134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).