4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine

C7H14N4S — CID 64704632

IUPAC4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine
SMILESCC(N)CC(C)Sc1ncn[nH]1
InChIInChI=1S/C7H14N4S/c1-5(8)3-6(2)12-7-9-4-10-11-7/h4-6H,3,8H2,1-2H3,(H,9,10,11)
InChIKeyRYXHHNHPDZMKEI-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.02
Rot. Bonds4

About 4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine

4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine (PubChem CID 64704632) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is 4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine.

Molecular Properties

Compound Name4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine
PubChem CID64704632
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Name4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine
SMILESCC(N)CC(C)Sc1ncn[nH]1
InChIInChI=1S/C7H14N4S/c1-5(8)3-6(2)12-7-9-4-10-11-7/h4-6H,3,8H2,1-2H3,(H,9,10,11)
InChIKeyRYXHHNHPDZMKEI-UHFFFAOYSA-N
XLogP1.02
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 ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine?
The IUPAC name of 4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine (CID 64704632) is 4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine.
What is the SMILES notation for 4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine?
The canonical SMILES for 4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine is CC(N)CC(C)Sc1ncn[nH]1.
What is the InChIKey of 4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine?
The InChIKey is RYXHHNHPDZMKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-5(8)3-6(2)12-7-9-4-10-11-7/h4-6H,3,8H2,1-2H3,(H,9,10,11).
What are the key properties of 4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine?
4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine has a molecular weight of 186.28 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine is sourced from PubChem (CID 64704632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).