3-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine

C7H14N4S — CID 62950924

IUPAC3-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine
SMILESCSCc1nc(CCCN)n[nH]1
InChIInChI=1S/C7H14N4S/c1-12-5-7-9-6(10-11-7)3-2-4-8/h2-5,8H2,1H3,(H,9,10,11)
InChIKeyDMFZCLZZLVTCQN-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.56
Rot. Bonds5

About 3-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine

3-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine (PubChem CID 62950924) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is 3-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine
PubChem CID62950924
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Name3-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine
SMILESCSCc1nc(CCCN)n[nH]1
InChIInChI=1S/C7H14N4S/c1-12-5-7-9-6(10-11-7)3-2-4-8/h2-5,8H2,1H3,(H,9,10,11)
InChIKeyDMFZCLZZLVTCQN-UHFFFAOYSA-N
XLogP0.56
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine?
The IUPAC name of 3-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine (CID 62950924) is 3-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine is CSCc1nc(CCCN)n[nH]1.
What is the InChIKey of 3-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine?
The InChIKey is DMFZCLZZLVTCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-12-5-7-9-6(10-11-7)3-2-4-8/h2-5,8H2,1H3,(H,9,10,11).
What are the key properties of 3-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine?
3-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine has a molecular weight of 186.28 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine is sourced from PubChem (CID 62950924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).