N-butan-2-yl-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H22N4O3S — CID 3213941

IUPACN-butan-2-yl-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1
InChIInChI=1S/C18H22N4O3S/c1-4-12(2)19-16(23)11-26-18-21-20-17(15-7-9-24-13(15)3)22(18)10-14-6-5-8-25-14/h5-9,12H,4,10-11H2,1-3H3,(H,19,23)
InChIKeyKGPPTMBYDJRVJE-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.49
Rot. Bonds8

About N-butan-2-yl-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-butan-2-yl-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3213941) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-butan-2-yl-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3213941
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC NameN-butan-2-yl-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1
InChIInChI=1S/C18H22N4O3S/c1-4-12(2)19-16(23)11-26-18-21-20-17(15-7-9-24-13(15)3)22(18)10-14-6-5-8-25-14/h5-9,12H,4,10-11H2,1-3H3,(H,19,23)
InChIKeyKGPPTMBYDJRVJE-UHFFFAOYSA-N
XLogP3.49
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-butan-2-yl-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3213941) is N-butan-2-yl-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCC(C)NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1.
What is the InChIKey of N-butan-2-yl-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KGPPTMBYDJRVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-4-12(2)19-16(23)11-26-18-21-20-17(15-7-9-24-13(15)3)22(18)10-14-6-5-8-25-14/h5-9,12H,4,10-11H2,1-3H3,(H,19,23).
What are the key properties of N-butan-2-yl-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-butan-2-yl-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 374.47 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3213941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).