N-[(2,3,4-trimethyl-3H-1,2,4-triazol-5-yl)sulfanylmethyl]formamide

C7H14N4OS — CID 88700224

IUPACN-[(2,3,4-trimethyl-3H-1,2,4-triazol-5-yl)sulfanylmethyl]formamide
SMILESCC1N(C)N=C(SCNC=O)N1C
InChIInChI=1S/C7H14N4OS/c1-6-10(2)7(9-11(6)3)13-5-8-4-12/h4,6H,5H2,1-3H3,(H,8,12)
InChIKeyVALJHYKEYQKVPL-UHFFFAOYSA-N
MW202.28 g/mol
LogP-0.08
Rot. Bonds3

About N-[(2,3,4-trimethyl-3H-1,2,4-triazol-5-yl)sulfanylmethyl]formamide

N-[(2,3,4-trimethyl-3H-1,2,4-triazol-5-yl)sulfanylmethyl]formamide (PubChem CID 88700224) has the molecular formula C7H14N4OS and a molecular weight of 202.28 g/mol. Its IUPAC name is N-[(2,3,4-trimethyl-3H-1,2,4-triazol-5-yl)sulfanylmethyl]formamide.

Molecular Properties

Compound NameN-[(2,3,4-trimethyl-3H-1,2,4-triazol-5-yl)sulfanylmethyl]formamide
PubChem CID88700224
Molecular FormulaC7H14N4OS
Molecular Weight202.28 g/mol
Exact Mass202.09
IUPAC NameN-[(2,3,4-trimethyl-3H-1,2,4-triazol-5-yl)sulfanylmethyl]formamide
SMILESCC1N(C)N=C(SCNC=O)N1C
InChIInChI=1S/C7H14N4OS/c1-6-10(2)7(9-11(6)3)13-5-8-4-12/h4,6H,5H2,1-3H3,(H,8,12)
InChIKeyVALJHYKEYQKVPL-UHFFFAOYSA-N
XLogP-0.08
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3,4-trimethyl-3H-1,2,4-triazol-5-yl)sulfanylmethyl]formamide?
The IUPAC name of N-[(2,3,4-trimethyl-3H-1,2,4-triazol-5-yl)sulfanylmethyl]formamide (CID 88700224) is N-[(2,3,4-trimethyl-3H-1,2,4-triazol-5-yl)sulfanylmethyl]formamide.
What is the SMILES notation for N-[(2,3,4-trimethyl-3H-1,2,4-triazol-5-yl)sulfanylmethyl]formamide?
The canonical SMILES for N-[(2,3,4-trimethyl-3H-1,2,4-triazol-5-yl)sulfanylmethyl]formamide is CC1N(C)N=C(SCNC=O)N1C.
What is the InChIKey of N-[(2,3,4-trimethyl-3H-1,2,4-triazol-5-yl)sulfanylmethyl]formamide?
The InChIKey is VALJHYKEYQKVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4OS/c1-6-10(2)7(9-11(6)3)13-5-8-4-12/h4,6H,5H2,1-3H3,(H,8,12).
What are the key properties of N-[(2,3,4-trimethyl-3H-1,2,4-triazol-5-yl)sulfanylmethyl]formamide?
N-[(2,3,4-trimethyl-3H-1,2,4-triazol-5-yl)sulfanylmethyl]formamide has a molecular weight of 202.28 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3,4-trimethyl-3H-1,2,4-triazol-5-yl)sulfanylmethyl]formamide is sourced from PubChem (CID 88700224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).