N-cyclohexyl-2-[[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide

C20H28N4O2S — CID 54057916

IUPACN-cyclohexyl-2-[[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide
SMILESCCCC(Sc1ncn(-c2cccc(OC)c2)n1)C(=O)NC1CCCCC1
InChIInChI=1S/C20H28N4O2S/c1-3-8-18(19(25)22-15-9-5-4-6-10-15)27-20-21-14-24(23-20)16-11-7-12-17(13-16)26-2/h7,11-15,18H,3-6,8-10H2,1-2H3,(H,22,25)
InChIKeyLXOOQVSRLVDQGP-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.99
Rot. Bonds8

About N-cyclohexyl-2-[[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide

N-cyclohexyl-2-[[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide (PubChem CID 54057916) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is N-cyclohexyl-2-[[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide
PubChem CID54057916
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC NameN-cyclohexyl-2-[[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide
SMILESCCCC(Sc1ncn(-c2cccc(OC)c2)n1)C(=O)NC1CCCCC1
InChIInChI=1S/C20H28N4O2S/c1-3-8-18(19(25)22-15-9-5-4-6-10-15)27-20-21-14-24(23-20)16-11-7-12-17(13-16)26-2/h7,11-15,18H,3-6,8-10H2,1-2H3,(H,22,25)
InChIKeyLXOOQVSRLVDQGP-UHFFFAOYSA-N
XLogP3.99
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide?
The IUPAC name of N-cyclohexyl-2-[[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide (CID 54057916) is N-cyclohexyl-2-[[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide.
What is the SMILES notation for N-cyclohexyl-2-[[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide?
The canonical SMILES for N-cyclohexyl-2-[[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide is CCCC(Sc1ncn(-c2cccc(OC)c2)n1)C(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide?
The InChIKey is LXOOQVSRLVDQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-3-8-18(19(25)22-15-9-5-4-6-10-15)27-20-21-14-24(23-20)16-11-7-12-17(13-16)26-2/h7,11-15,18H,3-6,8-10H2,1-2H3,(H,22,25).
What are the key properties of N-cyclohexyl-2-[[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide?
N-cyclohexyl-2-[[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide has a molecular weight of 388.54 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide is sourced from PubChem (CID 54057916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).