2-(methylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol

C7H14N4OS — CID 64807191

IUPAC2-(methylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol
SMILESCNC(CO)CCSc1ncn[nH]1
InChIInChI=1S/C7H14N4OS/c1-8-6(4-12)2-3-13-7-9-5-10-11-7/h5-6,8,12H,2-4H2,1H3,(H,9,10,11)
InChIKeyPUJMMJHWOBOUTM-UHFFFAOYSA-N
MW202.28 g/mol
LogP-0.13
Rot. Bonds6

About 2-(methylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol

2-(methylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol (PubChem CID 64807191) has the molecular formula C7H14N4OS and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-(methylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name2-(methylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol
PubChem CID64807191
Molecular FormulaC7H14N4OS
Molecular Weight202.28 g/mol
Exact Mass202.09
IUPAC Name2-(methylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol
SMILESCNC(CO)CCSc1ncn[nH]1
InChIInChI=1S/C7H14N4OS/c1-8-6(4-12)2-3-13-7-9-5-10-11-7/h5-6,8,12H,2-4H2,1H3,(H,9,10,11)
InChIKeyPUJMMJHWOBOUTM-UHFFFAOYSA-N
XLogP-0.13
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol?
The IUPAC name of 2-(methylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol (CID 64807191) is 2-(methylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol.
What is the SMILES notation for 2-(methylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol?
The canonical SMILES for 2-(methylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol is CNC(CO)CCSc1ncn[nH]1.
What is the InChIKey of 2-(methylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol?
The InChIKey is PUJMMJHWOBOUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4OS/c1-8-6(4-12)2-3-13-7-9-5-10-11-7/h5-6,8,12H,2-4H2,1H3,(H,9,10,11).
What are the key properties of 2-(methylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol?
2-(methylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol has a molecular weight of 202.28 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol is sourced from PubChem (CID 64807191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).